├── .github └── workflows │ └── tests.yml ├── .gitignore ├── LICENSE ├── README.md ├── notebooks ├── 00-Getting_started.ipynb ├── 01-Linear_Methods.ipynb ├── 02-Representations.ipynb ├── 03-Equivariant_regression.ipynb ├── data │ ├── azaphenacene.xyz │ ├── iron-snapshot.xyz │ ├── mp_elastic.extxyz │ ├── mp_elastic_05ref.txt │ ├── mp_elastic_06ref.txt │ ├── mp_elastic_08ref.txt │ ├── mp_elastic_10ref.txt │ ├── showcase.xyz │ └── water_energy-dipole.xyz ├── figures │ ├── appmode_button.png │ ├── chemiscopeinfo_button.png │ ├── chemiscopesettings_button.png │ ├── environments.png │ ├── hidecode_button.png │ ├── mtt-tensorblock-components.svg │ ├── pca.png │ ├── pca.svg │ ├── radial-acsf.png │ ├── requirements.png │ ├── rerunnotebook_button.png │ └── selected-env.jpg └── rotutils.py ├── requirements.txt └── slides ├── lecture-0.pdf ├── lecture-1.pdf ├── lecture-2.pdf └── lecture-3.pdf /.github/workflows/tests.yml: -------------------------------------------------------------------------------- 1 | name: Tests 2 | 3 | on: 4 | push: 5 | branches: [main] 6 | pull_request: 7 | # Check all PR 8 | 9 | jobs: 10 | tests: 11 | runs-on: ubuntu-22.04 # same as binder 12 | 13 | steps: 14 | - uses: actions/checkout@v4 15 | 16 | - name: Set up Python 17 | uses: actions/setup-python@v5 18 | with: 19 | python-version: "3.12" 20 | 21 | - name: Install dependencies 22 | run: pip install -r requirements.txt pytest nbmake 23 | 24 | - name: Run tests 25 | run: pytest --nbmake **/*ipynb 26 | -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | .ipynb_checkpoints 2 | module*.json 3 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2024 Michele Ceriotti 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in all 13 | copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE 21 | SOFTWARE. 22 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | Atomistic machine learning: an introduction 2 | =========================================== 3 | 4 | ![Tests](https://github.com/ceriottm/aml-intro/actions/workflows/tests.yml/badge.svg?branch=main) 5 | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/ceriottm/aml-intro/main) 6 | 7 | This repository collects introductory materials for applications of machine learning to 8 | atomistic simulations. 9 | 10 | You can run them either locally or on 11 | [Binder](https://mybinder.org/v2/gh/ceriottm/aml-intro/main). 12 | -------------------------------------------------------------------------------- /notebooks/00-Getting_started.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": {}, 6 | "source": [ 7 | "

Atomistic machine learning:
an introduction

\n", 8 | "

authored by: Michele Ceriotti

" 9 | ] 10 | }, 11 | { 12 | "cell_type": "markdown", 13 | "metadata": {}, 14 | "source": [ 15 | "This course provides a hands-on introduction to the machine-learning techniques, and to\n", 16 | "their application to chemical and materials modeling. The course covers both the \n", 17 | "fundamentals and some more advanced techniques, balancing general concepts and \n", 18 | "techniques that are specific to atomistic modeling. \n", 19 | "\n", 20 | "The course is organized as a series of Jupyter notebooks, each covering one module:\n", 21 | "\n", 22 | "1. [Linear methods (PCA, ridge regression)](./01-Linear_methods.ipynb)\n", 23 | "2. [Structural and chemical representations](./02-Representations.ipynb)\n", 24 | "3. [Equivariant features and regression](./03-Equivariant_regression.ipynb)" 25 | ] 26 | }, 27 | { 28 | "cell_type": "markdown", 29 | "metadata": {}, 30 | "source": [ 31 | "### Packages and dependencies" 32 | ] 33 | }, 34 | { 35 | "cell_type": "code", 36 | "execution_count": null, 37 | "metadata": { 38 | "tags": [] 39 | }, 40 | "outputs": [], 41 | "source": [ 42 | "import numpy as np\n", 43 | "\n", 44 | "import matplotlib.pyplot as plt\n", 45 | "\n", 46 | "from ipywidgets import FloatSlider, Checkbox\n", 47 | "\n", 48 | "from scwidgets.check import CheckRegistry, assert_numpy_allclose\n", 49 | "\n", 50 | "import ase\n", 51 | "import chemiscope\n", 52 | "\n", 53 | "from scwidgets.code import ParametersPanel\n", 54 | "from scwidgets.cue import CueFigure\n", 55 | "from scwidgets.exercise import CodeExercise, TextExercise, ExerciseRegistry\n", 56 | "\n", 57 | "if hasattr(__import__(\"builtins\"), \"get_ipython\"):\n", 58 | " get_ipython().run_line_magic('matplotlib', 'widget')" 59 | ] 60 | }, 61 | { 62 | "cell_type": "markdown", 63 | "metadata": {}, 64 | "source": [ 65 | "# Course how-to" 66 | ] 67 | }, 68 | { 69 | "cell_type": "markdown", 70 | "metadata": {}, 71 | "source": [ 72 | "The course contains a combination of text-book-style explanations, simple mathematical derivations, and interactive widgets in which you need to manipulate functions or atomic structures, and/or enter short snippets of code. The course material is conceived so that minimal amounts of prior knowledge about Python or Jupyter notebooks is needed, but you will have to do _some_ coding. \n", 73 | " If your Python is rusty, you should look for some online course or tutorials to get up to speed. You don't need to know much about object oriented programming, but you should know enough to initialize a class and use class methods. Looking up examples and documentation online is fine, and even encouraged.\n", 74 | "\n", 75 | " At the top of each notebook you will find a box to enter your name. This will also be used to create a file in which you can save (and load from) the answers you have given to exercises and text widgets. We suggest to use `SurnameName`, which will lead to a file named `module_XX-SurnameName.json`. If you are looking at these notebooks as part of a formal course, you will be able to send these for grading. \n", 76 | "\n", 77 | "> **_NOTE:_** The state of the widgets is not saved automatically, so remember to click \"Save\" once you are done with each exercise._" 78 | ] 79 | }, 80 | { 81 | "cell_type": "code", 82 | "execution_count": null, 83 | "metadata": { 84 | "tags": [] 85 | }, 86 | "outputs": [], 87 | "source": [ 88 | "exercise_registry = ExerciseRegistry(filename_prefix=\"module_00\")\n", 89 | "exercise_registry" 90 | ] 91 | }, 92 | { 93 | "cell_type": "code", 94 | "execution_count": null, 95 | "metadata": { 96 | "tags": [] 97 | }, 98 | "outputs": [], 99 | "source": [ 100 | "check_registry = CheckRegistry() # this is needed to coordinate code checking" 101 | ] 102 | }, 103 | { 104 | "cell_type": "markdown", 105 | "metadata": {}, 106 | "source": [ 107 | "Throughout the notebook you will find highlighted paragraphs with a bold number. These are instructions that you need to follow to answer some exercises, or comment on what you observe in interactive widgets. \n", 108 | "\n", 109 | "This might imply typing some open answer commenting the results you are seeing, or reporting the result of some simple derivation. Please keep this as tidy and clean: be concise and to the point, this is to help you collect your thoughts as much as to provide evaluation. " 110 | ] 111 | }, 112 | { 113 | "cell_type": "code", 114 | "execution_count": null, 115 | "metadata": { 116 | "tags": [] 117 | }, 118 | "outputs": [], 119 | "source": [ 120 | "answerbox = TextExercise(\n", 121 | " description=\"\"\"\n", 122 | " For example, this is a box to answer an open question: experiment with \n", 123 | " saving and loading the answer: should be pretty intuitive but it's \n", 124 | " better to figure it out here. \"\"\",\n", 125 | " key=\"00\",\n", 126 | " title=\"Text Box Exercise\",\n", 127 | " exercise_registry=exercise_registry,\n", 128 | ")\n", 129 | "display(answerbox)" 130 | ] 131 | }, 132 | { 133 | "cell_type": "markdown", 134 | "metadata": {}, 135 | "source": [ 136 | "# Appmode, hide inputs, and dependencies" 137 | ] 138 | }, 139 | { 140 | "cell_type": "markdown", 141 | "metadata": {}, 142 | "source": [ 143 | "The notebooks work on both Jupyter classic notebooks and in JupyterLab. To help you focus on the content and not on the quirks of building an interactive notebook, they are designed to function without the need for you to enter code into input cells, but only inside dedicated widgets. To avoid being distracted, you can hide the input cells using the *Appmode* Jupyter plugin (for Jupyter classic), which you can activate by clicking on the corresponding button\n", 144 | ", or the *hide code* extension for JupyterLab, which you can activate clicking the \"hide input\" icon . After clicking on the \"hide input\" icon, please restart and rerun the notebook by clicking on the icon. Students with stronger programming background, who want to look \"under the hood\", can look at the source code at any time switching on and off these extensions\n", 145 | "\n", 146 | "> **_NOTE:_** Save your progress before doing so, as some content might get lost!\n", 147 | "\n", 148 | "If you are using these notebooks for a course using your school's jupyter server, you should find yourself in a fully-configured environment, or you should ask the instructor to have it set up for you. If instead you are using them on your own system, you may need to install several prerequisites. In this case, from the main folder, run `pip install -r requirements.txt`, or a similar command with your favourite Python package manager." 149 | ] 150 | }, 151 | { 152 | "cell_type": "markdown", 153 | "metadata": {}, 154 | "source": [ 155 | "# Interactive widgets" 156 | ] 157 | }, 158 | { 159 | "cell_type": "markdown", 160 | "metadata": {}, 161 | "source": [ 162 | "The notebooks often contain interactive widgets that can be manipulated by changing some slider values, to visualize the concepts being discussed. Usually these don't require any coding, just to follow some instructions and/or to experiment with the values do develop a more intuitive understanding of the significance of an equation, or to test its limits." 163 | ] 164 | }, 165 | { 166 | "cell_type": "code", 167 | "execution_count": null, 168 | "metadata": { 169 | "tags": [] 170 | }, 171 | "outputs": [], 172 | "source": [ 173 | "def plot_sine(ax, w, a, abval):\n", 174 | " xgrid = np.linspace(0,5,100)\n", 175 | " if abval:\n", 176 | " ax.plot(xgrid, np.abs(a*np.sin(xgrid*w)))\n", 177 | " ax.set_ylabel(r\"$|\\sin x|$\")\n", 178 | " else:\n", 179 | " ax.plot(xgrid, a*np.sin(xgrid*w))\n", 180 | " ax.set_ylabel(r\"$\\sin x$\")\n", 181 | " ax.set_xlabel(\"$x$\")\n", 182 | "\n", 183 | "sine_parameterbox = ParametersPanel(\n", 184 | " w = FloatSlider(value=2.0,min=0,max=10,step=0.1,description=r'$\\omega$'),\n", 185 | " a = FloatSlider(value=2.0,min=1,max=100,step=2,description=r'$A$'),\n", 186 | " abval=Checkbox(False, description=r'Absolute value')\n", 187 | ") \n", 188 | "\n", 189 | "sine_fig, sine_ax = plt.subplots(1,1,figsize=(5,3.5))\n", 190 | "\n", 191 | "def sine_update(cue_exercise):\n", 192 | " w,a,abval = cue_exercise.parameters.values()\n", 193 | " axes = cue_exercise.figure.get_axes()[0] \n", 194 | " \n", 195 | " plot_sine(axes,w,a,abval)\n", 196 | "\n", 197 | "sine_demo = CodeExercise(\n", 198 | " parameters=sine_parameterbox,\n", 199 | " outputs=sine_fig,\n", 200 | " update=sine_update,\n", 201 | " update_mode=\"continuous\"\n", 202 | ") \n" 203 | ] 204 | }, 205 | { 206 | "cell_type": "markdown", 207 | "metadata": {}, 208 | "source": [ 209 | "The widget displays a sine function $y = A \\sin \\omega x$, that oscillates with a period $2\\pi/\\omega$ amd an amplitude spanning the range $[-A,A]$.\n", 210 | "Optionally, you can compute (and plot) the absolute value of the function. \n", 211 | "When you modify the values of the parameters, the plot is automatically updated. " 212 | ] 213 | }, 214 | { 215 | "cell_type": "code", 216 | "execution_count": null, 217 | "metadata": { 218 | "tags": [] 219 | }, 220 | "outputs": [], 221 | "source": [ 222 | "sine_demo.run_update()\n", 223 | "display(sine_demo)" 224 | ] 225 | }, 226 | { 227 | "cell_type": "code", 228 | "execution_count": null, 229 | "metadata": { 230 | "tags": [] 231 | }, 232 | "outputs": [], 233 | "source": [ 234 | "# all the plotting can be contained within the update function\n", 235 | "def sine_update(ex):\n", 236 | " w,a,abval = ex.parameters.values()\n", 237 | " ax = ex.figure.get_axes()[0] \n", 238 | "\n", 239 | " xgrid = np.linspace(0,5,100)\n", 240 | " if abval:\n", 241 | " ax.plot(xgrid, np.abs(a*np.sin(xgrid*w)))\n", 242 | " ax.set_ylabel(r\"$|\\sin x|$\")\n", 243 | " else:\n", 244 | " ax.plot(xgrid, a*np.sin(xgrid*w))\n", 245 | " ax.set_ylabel(r\"$\\sin x$\")\n", 246 | " ax.set_xlabel(\"$x$\")\n", 247 | " \n", 248 | "sine_parameterbox_click = ParametersPanel(\n", 249 | " w = FloatSlider(value=2.0,min=0,max=10,step=0.1,description=r'$\\omega$'),\n", 250 | " a = FloatSlider(value=2.0,min=1,max=100,step=2,description=r'$A$'),\n", 251 | " abval=Checkbox(False, description=r'Absolute value')\n", 252 | ")\n", 253 | " \n", 254 | "sine_output_click = CueFigure(plt.subplots(1,1,figsize=(5,3.5))[0])\n", 255 | "\n", 256 | "sine_demo_click = CodeExercise(\n", 257 | " parameters=sine_parameterbox_click,\n", 258 | " outputs=sine_output_click,\n", 259 | " update=sine_update,\n", 260 | " update_mode=\"manual\" \n", 261 | ") " 262 | ] 263 | }, 264 | { 265 | "cell_type": "markdown", 266 | "metadata": {}, 267 | "source": [ 268 | "Some more time-consuming visualizations cannot be updated on-the-fly. In these cases, you'll find an _Update_ button that you can press after you have set all the parameters to your liking. " 269 | ] 270 | }, 271 | { 272 | "cell_type": "code", 273 | "execution_count": null, 274 | "metadata": { 275 | "tags": [] 276 | }, 277 | "outputs": [], 278 | "source": [ 279 | "display(sine_demo_click)" 280 | ] 281 | }, 282 | { 283 | "cell_type": "code", 284 | "execution_count": null, 285 | "metadata": { 286 | "tags": [] 287 | }, 288 | "outputs": [], 289 | "source": [ 290 | "structures = [ ase.Atoms(\"OH2\", positions=np.asarray([[0,0,0], [0.7,0.5,0], [-0.7,0.5,0]])*np.asarray([[0,s1,s2]]).T) for s1 in [0.9,1,1.1,1.2] for s2 in [0.9,1,1.1,1.2] ]\n", 291 | "properties = np.asarray([(s1, s2, (s1-1)**2+(s2-1)**2) for s1 in [0.9,1,1.1,1.2] for s2 in [0.9,1,1.1,1.2] ] )\n", 292 | "properties = { \"stretch_1\": properties[:,0]-1, \"stretch_2\": properties[:,1]-1, \"energy\" : properties[:,2] }\n", 293 | "cs = chemiscope.show(structures, properties, meta= {\"name\": \"Water molecules\", \"description\": \"Stretched water molecules with completely made up energy\"},mode=\"structure\")" 294 | ] 295 | }, 296 | { 297 | "cell_type": "markdown", 298 | "metadata": {}, 299 | "source": [ 300 | "We can also display atomic structures in a dedicated [chemiscope](https://chemiscope.org/) widget. Experiment with the settings for visualizing the structure by clicking on the icon. Also try clicking on the structure information field and the play button below the structure panel." 301 | ] 302 | }, 303 | { 304 | "cell_type": "code", 305 | "execution_count": null, 306 | "metadata": { 307 | "tags": [] 308 | }, 309 | "outputs": [], 310 | "source": [ 311 | "display(cs)" 312 | ] 313 | }, 314 | { 315 | "cell_type": "markdown", 316 | "metadata": {}, 317 | "source": [ 318 | "Chemiscope also allows to associate a list of properties with the corresponding structures, displaying an interactive map that allows, by clicking, to view the corresponding structure. You can change the visualization settings if you want, and save a snapshot of either the plot or the structure. " 319 | ] 320 | }, 321 | { 322 | "cell_type": "markdown", 323 | "metadata": {}, 324 | "source": [ 325 | "# Code widgets" 326 | ] 327 | }, 328 | { 329 | "cell_type": "markdown", 330 | "metadata": {}, 331 | "source": [ 332 | "Some exercises require inputting short code snippets into a dedicated code widget. This code forms the body of a function, whose return value can then be checked by plotting, or by comparison with known reference values. The function is run as a stand-alone Python code, so you can only use variables and modules that are defined or imported within the code widget. Each code widget has its separate scope." 333 | ] 334 | }, 335 | { 336 | "cell_type": "code", 337 | "execution_count": null, 338 | "metadata": { 339 | "tags": [] 340 | }, 341 | "outputs": [], 342 | "source": [ 343 | "def exercise_function(x, a, w, f_abs):\n", 344 | " \"\"\"\n", 345 | " Computes the sine function with a given frequency and amplitude, optionally taking the absolute value\n", 346 | "\n", 347 | " :param x: the input variable\n", 348 | " :param a: the amplitude\n", 349 | " :param w: the frequency\n", 350 | " :param f_abs: bool: take the absolute value?\n", 351 | " \n", 352 | " :return: abs(a*sin(w x)) if f_abs else a*sin(w x)\n", 353 | " \"\"\"\n", 354 | " # Write your solution, then click on the button below to update the plotter and check against the reference values\n", 355 | " from math import sin\n", 356 | " if f_abs:\n", 357 | " return abs(a*sin(w*x))\n", 358 | " else:\n", 359 | " return a*sin(w*x)\n", 360 | "\n", 361 | "code_fig = plt.figure()\n", 362 | "code_fig.add_subplot(111)\n", 363 | "\n", 364 | "def code_update(code_example):\n", 365 | " w,a,f_abs = code_example.parameters.values()\n", 366 | " \n", 367 | " ax = code_example.figure.get_axes()[0]\n", 368 | " func = code_example.code\n", 369 | " xgrid = np.linspace(-10,10,500) \n", 370 | " ygrid = np.asarray([ func(x, a, w, f_abs) for x in xgrid])\n", 371 | " ax.plot(xgrid, ygrid, 'b-')\n", 372 | " ax.set_xlabel(r\"x\") \n", 373 | " ax.set_ylabel(\"y\")\n", 374 | " \n", 375 | "code_parameterbox = ParametersPanel(\n", 376 | " w=FloatSlider(value=2.0,min=0,max=10,step=0.1,description=r'$\\omega$'),\n", 377 | " a=FloatSlider(value=2.0,min=1,max=100,step=2,description=r'$A$'),\n", 378 | " abval=Checkbox(False, description=r'Absolute value')\n", 379 | ")\n", 380 | "\n", 381 | "code_demo = CodeExercise(\n", 382 | " code=exercise_function,\n", 383 | " check_registry=check_registry,\n", 384 | " outputs=code_fig,\n", 385 | " parameters=code_parameterbox,\n", 386 | " update=code_update,\n", 387 | " update_mode=\"manual\",\n", 388 | " description=\"\"\"\n", 389 | " Nothing to do here - code is already functional - but you can play around to change\n", 390 | " it and see what happens!\"\"\", \n", 391 | " key=\"01\",\n", 392 | " title=\"Code Box Exercise\",\n", 393 | " exercise_registry=exercise_registry,\n", 394 | ")\n", 395 | "\n", 396 | "check_registry.add_check(\n", 397 | " code_demo,\n", 398 | " inputs_parameters=[\n", 399 | " {\"x\" : 2, \"w\":1, \"a\":2, \"f_abs\":False}, \n", 400 | " {\"x\" : 1, \"w\":-0.5, \"a\":0.2, \"f_abs\":True},\n", 401 | " ],\n", 402 | " outputs_references=[(1.8185948536513634,), (0.0958851077208406,)],\n", 403 | " asserts=[\n", 404 | " assert_numpy_allclose,\n", 405 | " ],\n", 406 | ")" 407 | ] 408 | }, 409 | { 410 | "cell_type": "markdown", 411 | "metadata": {}, 412 | "source": [ 413 | "Many of the answers you will have to give involve simple coding exercises. \n", 414 | "To answer these questions you just need to write a function that performs the task specified. In this case, the function is already written and computes the sine. \n", 415 | "Often you'll see these exercises associated with a visualizer that displays e.g. the function you compute, helping you understand if there is an error, and just familiarize yourself with the concepts. \n", 416 | "\n", 417 | "To help you check whether the code is producing correct results, you will usually also find a _Check_ button, that runs a few tests and returns either a confirmation that the core has run correctly, or some errors that may help you correct mistakes.\n", 418 | "\n", 419 | "Finally, remember to _Save_ your code before moving on to the next exercise. " 420 | ] 421 | }, 422 | { 423 | "cell_type": "code", 424 | "execution_count": null, 425 | "metadata": { 426 | "tags": [] 427 | }, 428 | "outputs": [], 429 | "source": [ 430 | "display(code_demo)" 431 | ] 432 | } 433 | ], 434 | "metadata": { 435 | "kernelspec": { 436 | "display_name": "Python 3 (ipykernel)", 437 | "language": "python", 438 | "name": "python3" 439 | }, 440 | "language_info": { 441 | "codemirror_mode": { 442 | "name": "ipython", 443 | "version": 3 444 | }, 445 | "file_extension": ".py", 446 | "mimetype": "text/x-python", 447 | "name": "python", 448 | "nbconvert_exporter": "python", 449 | "pygments_lexer": "ipython3", 450 | "version": "3.12.3" 451 | }, 452 | "latex_envs": { 453 | "LaTeX_envs_menu_present": true, 454 | "autoclose": false, 455 | "autocomplete": true, 456 | "bibliofile": "biblio.bib", 457 | "cite_by": "apalike", 458 | "current_citInitial": 1, 459 | "eqLabelWithNumbers": true, 460 | "eqNumInitial": 1, 461 | "hotkeys": { 462 | "equation": "Ctrl-E", 463 | "itemize": "Ctrl-I" 464 | }, 465 | "labels_anchors": false, 466 | "latex_user_defs": false, 467 | "report_style_numbering": false, 468 | "user_envs_cfg": false 469 | }, 470 | "toc": { 471 | "base_numbering": 1, 472 | "nav_menu": { 473 | "height": "160px", 474 | "width": "252px" 475 | }, 476 | "number_sections": true, 477 | "sideBar": true, 478 | "skip_h1_title": false, 479 | "title_cell": "Table of Contents", 480 | "title_sidebar": "Contents", 481 | "toc_cell": false, 482 | "toc_position": { 483 | "height": "461px", 484 | "left": "0px", 485 | "right": "927.667px", 486 | "top": "107px", 487 | "width": "139px" 488 | }, 489 | "toc_section_display": "block", 490 | "toc_window_display": false 491 | } 492 | }, 493 | "nbformat": 4, 494 | "nbformat_minor": 4 495 | } 496 | -------------------------------------------------------------------------------- /notebooks/data/mp_elastic_05ref.txt: -------------------------------------------------------------------------------- 1 | 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-------------------------------------------------------------------------------- /notebooks/data/mp_elastic_10ref.txt: -------------------------------------------------------------------------------- 1 | 1.943713570589040955e+02 2 | 2.421739635447258649e+02 3 | 5.585965925845808044e+01 4 | 1.988545041458568221e+02 5 | 2.427582114396915358e+02 6 | 1.727093512841644838e+02 7 | 1.675702364550191987e+02 8 | 1.675702364550191987e+02 9 | 1.217326352002073691e+02 10 | 9.881383457280144000e+01 11 | 2.502082110774635169e+02 12 | 3.005743269058368128e+01 13 | -------------------------------------------------------------------------------- /notebooks/data/showcase.xyz: -------------------------------------------------------------------------------- 1 | 16 2 | Properties=species:S:1:pos:R:3 dipole_b3lyp="3.471647947513879 -6.015849461773737 -0.001893055635252" dipole_ccsd="3.374074278240223 -5.779587386800084 -0.001827762657028" dipole_scan0="3.537827748940993 -6.125752019904311 -0.00192297419807" ccsd_pol="141.0974436520257 118.30100064994275 58.27921895365091 1.931204564887493 -0.006624721920873 0.01463040417444" b3lyp_pol="143.22131730974147 115.2084542391252 56.68650964010336 1.699160826600963 -0.007040470795255 0.014282463617766" scan0_pol="137.6668061935918 111.7377708713452 55.27164953250207 2.037551235520822 -0.006682482732713 0.013801675783642" pbc="F F F" 3 | O 0.32478721 2.68483874 0.00063262 4 | N 0.62186049 -1.47639283 -0.00042193 5 | N -2.19199338 0.79217458 0.00038923 6 | N -1.80374987 -1.42102400 -0.00019609 7 | N 1.51449707 0.71646871 0.00004209 8 | N 2.91202559 -1.16110654 -0.00052336 9 | C -0.83166580 0.54978617 0.00020759 10 | C -0.56675779 -0.82704917 -0.00015774 11 | C 0.27886504 1.46396939 0.00033529 12 | C 1.64815672 -0.64839048 -0.00030312 13 | C -2.74020286 -0.40005108 0.00014156 14 | H 2.33774426 1.31399200 0.00012188 15 | H -1.97637036 -2.41965625 -0.00042836 16 | H -3.80631687 -0.60584755 0.00018624 17 | H 3.01101377 -2.16607851 -0.00081208 18 | H 3.73678063 -0.58154823 -0.00049973 19 | 15 20 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-2.091030296638828 -1.146813530727794 0.000476993128452" dipole_ccsd="-2.182449360306948 -1.07533573962357 0.000422831872793" dipole_scan0="-2.109973163979025 -1.136353482003179 0.000468978771048" ccsd_pol="127.71883194324253 113.50068364195991 55.803383412805225 -2.768374257216838 0.009195654103646 -0.036299968304445" b3lyp_pol="128.7363365902212 111.57494858611656 54.411058105119416 -1.517940690237902 0.008657758679542 -0.035829434620553" scan0_pol="125.1409790633286 108.0091853040252 53.14196740804191 -1.147749292743467 0.008047059149024 -0.034432661540567" pbc="F F F" 21 | N -1.24051039 -1.42980669 0.00077073 22 | N -2.05054779 0.67246774 -0.00063644 23 | N 0.05312188 1.92620635 -0.00119739 24 | N 1.96992863 0.44626109 -0.00007619 25 | N 1.80559192 -1.87371947 0.00135601 26 | C -0.20106781 -0.51537147 0.00030238 27 | C -0.67752213 0.80423095 -0.00057641 28 | C 1.20366159 -0.66143090 0.00053436 29 | C -2.32309857 -0.68037000 0.00018550 30 | C 1.36414213 1.64637292 -0.00088396 31 | H -2.71836952 1.43457195 -0.00118204 32 | H -3.34298167 -1.05381035 0.00031549 33 | H 2.03565328 2.50833393 -0.00131847 34 | H 2.81527310 -1.92173867 0.00148074 35 | H 1.25064364 -2.71780898 0.00181624 36 | 15 37 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-0.897998689833114 -4.387743799107228 -0.000449533243061" dipole_ccsd="-0.912594974041443 -4.16882552078794 -0.000407520359889" dipole_scan0="-0.922836520801339 -4.470047610260306 -0.000439397669474" ccsd_pol="113.7015867285126 89.93852861036443 51.75329988698971 -6.289518405358931 0.002403942990315 0.008748068287984" b3lyp_pol="113.186121020679 90.0239332453455 50.99467906832611 -5.030314536155715 0.002636199345217 0.009044570452302" scan0_pol="109.7636816284025 87.43899045747087 50.01359353671734 -5.309126366270627 0.002383719274987 0.008717060652653" pbc="F F F" 38 | O -1.44833639 1.85263134 0.00034269 39 | O 2.88169223 0.31098805 0.00022662 40 | N 0.69482374 1.05182386 0.00021534 41 | N 1.15530520 -1.21005329 -0.00008454 42 | C -1.14346542 -0.52102274 -0.00031004 43 | C -0.70569411 0.87766966 0.00014247 44 | C -0.19284046 -1.48919128 -0.00050559 45 | C -2.61315170 -0.80084099 -0.00026119 46 | C 1.68272248 0.07892936 0.00017007 47 | H -0.44584137 -2.54936252 -0.00105359 48 | H 1.02528062 2.01439013 0.00046904 49 | H 1.84263470 -1.95501197 0.00016509 50 | H -3.09669306 -0.35214244 -0.87924842 51 | H -3.09624893 -0.35297775 0.87942483 52 | H -2.81230578 -1.87950877 -0.00064148 53 | 13 54 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-4.648800959107022 -4.772514443259697 -3.9923380327e-05" dipole_ccsd="-4.506873742440944 -4.705753346196613 -2.3551962462e-05" dipole_scan0="-4.713068806679241 -4.877620695879893 -4.2390117624e-05" ccsd_pol="111.32115947495018 84.29320600490182 47.257245233827284 0.415243263266748 -0.000646660854804 0.000499302061066" b3lyp_pol="107.49940200390601 83.89328968930839 46.149089773974985 -0.681647328509927 -0.000709657807505 0.000382305375473" scan0_pol="103.6945561725484 80.98368661597759 45.0053504697503 -0.713127907264535 -0.0007001165262 0.000364356921986" pbc="F F F" 55 | O 2.25717219 1.11899487 0.00007421 56 | N -0.05212039 1.05374314 -0.00000315 57 | N -2.33344118 0.90843742 -0.00001189 58 | N 1.25586945 -0.93226730 -0.00010596 59 | C -1.12766946 0.27999033 0.00001150 60 | C -1.08477234 -1.15709394 0.00006348 61 | C 1.20130101 0.50009572 -0.00002797 62 | C 0.15618861 -1.72034836 -0.00001852 63 | H 2.19074799 -1.32746384 -0.00009976 64 | H -1.98257152 -1.76916862 0.00007211 65 | H 0.31945445 -2.79758510 0.00001795 66 | H -3.20274262 0.39671069 0.00008023 67 | H -2.34470788 1.92029242 0.00001195 68 | 12 69 | Properties=species:S:1:pos:R:3 dipole_b3lyp="1.175476569707362 -4.379426866019381 0.001454300881785" dipole_ccsd="1.034167549560918 -4.188383755955737 0.001418496692309" dipole_scan0="1.204185541108108 -4.472987869537667 0.001480116805408" ccsd_pol="98.09577896960784 76.95244444812451 42.73017076704708 -3.105713468322944 0.004206658789005 -0.002715104588446" b3lyp_pol="95.09595904543835 77.3662942382601 41.85069850497617 -2.837509644984992 0.003792052224113 -0.002969956985908" scan0_pol="92.19037089640709 74.78805767058371 40.97013492665625 -3.083047948573423 0.003701014245346 -0.002910563754953" pbc="F F F" 70 | O 2.30660862 0.95581389 0.00028037 71 | O -2.29036281 1.08477419 -0.00070920 72 | N -0.00131842 0.98769392 0.00016762 73 | N 1.14223384 -1.02711147 -0.00025823 74 | C 1.23755999 0.36803760 0.00008458 75 | C -1.28503475 0.38743414 -0.00005961 76 | C -0.04822598 -1.70941098 0.00015927 77 | C -1.24082486 -1.06801520 0.00033611 78 | H 0.01703843 2.00535712 0.00018951 79 | H 2.03019490 -1.51617420 0.00012023 80 | H -2.18033996 -1.61088954 0.00038931 81 | H 0.03588580 -2.79534840 0.00024348 82 | 10 83 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-0.890762807962831 0.74454098918255 -1.761e-12" dipole_ccsd="-0.770899875163492 0.795498185038256 1.377e-11" dipole_scan0="-0.925508376290996 0.724955163468193 -2.792e-12" ccsd_pol="47.32334280043355 49.965866797655785 34.54014424213962 -1.563685989486985 -4.45336e-10 -1.29641e-10" b3lyp_pol="46.989688361909934 51.43203161325692 34.55586460088341 -1.754606949747982 1.7813143e-08 -4.3921853e-08" scan0_pol="45.46506549881471 49.17243812751595 33.60960534538568 -1.607306309544149 3.9589426e-08 -1.20382232e-07" pbc="F F F" 84 | C 0.00206954 0.55490442 0.00000000 85 | O 1.17906485 0.84569206 0.00000000 86 | O -0.99421921 1.48564968 0.00000000 87 | C -0.56417983 -0.86200577 0.00000000 88 | N 0.40865652 -1.93630805 0.00000000 89 | H -0.55393662 2.35797420 0.00000000 90 | H -1.22691444 -0.95399172 0.87449000 91 | H -1.22691444 -0.95399172 -0.87449000 92 | H 1.02053322 -1.85198020 0.81249227 93 | H 1.02053322 -1.85198020 -0.81249227 94 | 13 95 | Properties=species:S:1:pos:R:3 dipole_b3lyp="0.957823900645136 0.436141621928256 0.784073591513616" dipole_ccsd="0.893993744704297 0.510440387245986 0.702176636324542" dipole_scan0="0.982406408465551 0.404515807698101 0.801213754455266" ccsd_pol="54.16443011742913 52.97903164194215 61.031792467999885 4.868156725276127 -3.700245696138799 4.871734550730406" b3lyp_pol="55.02394442659282 53.460055429240306 61.38573272961738 5.357818458568364 -3.794195835603666 4.745190716907119" scan0_pol="53.12743758362446 51.89169824570477 59.50725604065857 5.199892522762692 -3.531569900610983 4.670129160573381" pbc="F F F" 96 | C 1.07873020 -1.44353398 -0.22418417 97 | C -0.08925374 -0.67192986 0.40785331 98 | N -1.35384946 -1.30888042 0.06686434 99 | C -0.00428206 0.79646072 -0.02416363 100 | O -0.66664321 1.31172819 -0.90048295 101 | O 0.93672321 1.48065319 0.68818591 102 | H 1.04573212 -2.48551392 0.11497585 103 | H 2.04473127 -1.00404628 0.05170454 104 | H 0.99339317 -1.43486182 -1.32011054 105 | H -2.12650898 -0.83137578 0.53319204 106 | H -1.52686261 -1.19942461 -0.93505141 107 | H 0.94538183 2.38887735 0.32686567 108 | H 0.02927316 -0.69652414 1.50171653 109 | 19 110 | Properties=species:S:1:pos:R:3 dipole_b3lyp="0.460811651685033 -1.482848886650697 -1.189136086340959" dipole_ccsd="0.353237407828166 -1.423937221673746 -1.145256516950169" dipole_scan0="0.504975432093232 -1.507690171577817 -1.202615161952814" ccsd_pol="83.01203854548666 83.01088605930276 73.18980813385824 -4.068362417548044 -1.85684603200199 -1.68863590044227" b3lyp_pol="84.40858577952227 83.82569976422892 74.12275235912234 -3.813223986011284 -1.91665842995024 -1.987707537435814" scan0_pol="82.31859690857512 81.56194677959918 72.37864377623487 -3.93479260181901 -1.758900146781307 -1.816548370074059" pbc="F F F" 111 | O -1.26746366 -1.42508185 0.34885942 112 | O -2.10941928 0.66361195 0.47056981 113 | N -0.13583637 1.75197005 -1.03705298 114 | C 1.33284495 -0.03418707 -0.14426536 115 | C -0.05145864 0.31491439 -0.78059350 116 | C 1.72493674 -1.50791874 -0.27181724 117 | C 1.43906266 0.47477555 1.29441307 118 | C -1.24382882 -0.09206631 0.07640953 119 | H 2.03682751 0.55324746 -0.75692911 120 | H -0.14034895 -0.29022245 -1.70417214 121 | H 1.64040608 -1.85921464 -1.31081442 122 | H 1.09664237 -2.15489552 0.35263733 123 | H 2.76848765 -1.64657333 0.04333458 124 | H 0.80350188 -0.11385881 1.97340988 125 | H 2.47190008 0.39360617 1.65955977 126 | H 1.13497033 1.52765295 1.35657861 127 | H -1.07960705 2.08761628 -0.84030628 128 | H 0.09199642 1.96655099 -2.00485773 129 | H -2.06819968 -1.56904731 0.89061769 130 | 22 131 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-1.911741178816313 0.54232528240664 0.336365860886532" dipole_ccsd="-1.864911707154117 0.513573115221068 0.255173650249164" dipole_scan0="-1.940807272589038 0.571927019187761 0.362447057115581" ccsd_pol="94.80395341812077 93.0053097758658 86.03278308009729 0.16557006688845 -2.593251185007929 -0.401892754326996" b3lyp_pol="96.5855653826755 94.81589442720988 86.15874536795812 0.266001097170262 -2.396595818311186 -0.491900772894574" scan0_pol="94.47776594559336 92.50376961571781 84.13769222720258 0.425834267164982 -2.522064901758396 -0.271908617064803" pbc="F F F" 132 | O 1.33869502 -1.34244896 1.18619167 133 | O 1.89050113 -0.87644580 -0.95706957 134 | N 1.70612875 1.79404639 0.13644542 135 | C -1.83535990 0.15321061 -0.42779053 136 | C -0.54791205 0.97170266 -0.66595401 137 | C 0.64635707 0.78396919 0.29801577 138 | C -2.44687416 0.40837999 0.95573155 139 | C -1.67029135 -1.34873881 -0.69087711 140 | C 1.35046583 -0.55146828 0.07980385 141 | H -2.55374201 0.53249361 -1.17508518 142 | H -0.18182839 0.79334978 -1.68997622 143 | H -0.81201908 2.04095113 -0.60851147 144 | H 0.30448744 0.82772055 1.34052775 145 | H -1.81865298 -0.00163191 1.75977878 146 | H -2.58172297 1.48296187 1.14670954 147 | H -3.43199045 -0.07139802 1.03926645 148 | H -1.20832477 -1.53984491 -1.66918638 149 | H -1.04924987 -1.83044329 0.07726935 150 | H -2.64786022 -1.85099898 -0.67493434 151 | H 1.30684073 2.72807690 0.23835166 152 | H 2.08541145 1.73013581 -0.81107852 153 | H 1.83386811 -2.15087113 0.94519671 154 | 20 155 | Properties=species:S:1:pos:R:3 dipole_b3lyp="1.612651872829666 0.19263084301931 -0.592325698163932" dipole_ccsd="1.459793345602781 0.17309530457858 -0.548112010145906" dipole_scan0="1.658221980888124 0.132420412604476 -0.654641413379225" ccsd_pol="119.74813704932758 97.94629907346693 87.42619650635415 -2.066475949682827 1.351230831841124 -4.008342879431685" b3lyp_pol="122.99615938002961 98.84485743426761 87.7850643150958 -2.818710259138661 1.612668958448616 -4.150175969299776" scan0_pol="119.6274741331588 96.0774413559734 85.5340958426092 -2.749523732854238 1.69120050215508 -3.955361980494658" pbc="F F F" 156 | S 2.22007445 0.59713971 0.59719627 157 | O -1.80950883 1.59443588 -0.55047623 158 | O -3.29776643 0.09526637 0.24449434 159 | N -1.42480703 -1.86289537 0.49459816 160 | C 0.09101458 -0.50263494 -0.91490798 161 | C -0.94433460 -0.50592758 0.23342469 162 | C 1.12608220 0.62354716 -0.86140918 163 | C -2.14880285 0.38623464 -0.01923216 164 | C 3.28539180 -0.81526857 0.20024000 165 | H 0.59966270 -1.47603508 -0.87547363 166 | H -0.42830974 -0.47692173 -1.88555360 167 | H -0.43922697 -0.05269294 1.11378584 168 | H 0.63922650 1.60634544 -0.82788473 169 | H 1.75637228 0.60544713 -1.76229918 170 | H -2.36762084 -1.81906293 0.88533584 171 | H -0.82242155 -2.32730484 1.17218632 172 | H 2.72463564 -1.75646817 0.14423181 173 | H 4.01484402 -0.89386243 1.01498780 174 | H 3.82461083 -0.64646684 -0.74114433 175 | H -2.64721938 2.08973249 -0.63633644 176 | 22 177 | Properties=species:S:1:pos:R:3 dipole_b3lyp="0.076973047368333 0.195689825911944 -1.233990405371878" dipole_ccsd="0.144129144217844 0.246586892779644 -1.147406495079194" dipole_scan0="0.035272154105979 0.182431455547439 -1.26181126545328" ccsd_pol="96.89524046839834 89.50083768532127 87.63584862010302 2.191214099565915 1.875682026391544 -0.101823357544681" b3lyp_pol="99.09870571267848 91.03793903896619 87.94363552730056 2.336057593007553 1.458560781302646 -0.3070571176764" scan0_pol="96.92635892556174 88.87541408623356 85.87518861317884 1.890874082925833 1.631435428579948 -0.018833489138098" pbc="F F F" 178 | O 1.82916637 0.89699945 -1.39848263 179 | O 2.21638130 0.76172099 0.82516016 180 | N 0.67288992 -1.62163180 1.00903383 181 | C -0.80820832 -0.23558676 -0.45300963 182 | C 0.62481523 -0.79292424 -0.18967893 183 | C -1.31406552 0.61034695 0.72915755 184 | C -1.75356510 -1.39052320 -0.79615755 185 | C -2.59121379 1.39776573 0.42833231 186 | C 1.63919915 0.35329644 -0.16201816 187 | H -0.72699942 0.42385391 -1.33306372 188 | H 0.88187488 -1.42102094 -1.05672019 189 | H -0.52761465 1.31960411 1.03406469 190 | H -1.48489771 -0.05130426 1.59341749 191 | H -1.40253478 -1.93719999 -1.68306263 192 | H -1.80938152 -2.10070866 0.03929980 193 | H -2.76591187 -1.02657217 -1.01345046 194 | H -2.45284202 2.06263152 -0.43694879 195 | H -2.87602363 2.02341497 1.28499960 196 | H -3.44138374 0.73827543 0.20882072 197 | H 0.77344760 -1.02204494 1.83052406 198 | H 1.50712886 -2.20779477 0.99421201 199 | H 2.46875747 1.62627551 -1.27850339 200 | 14 201 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-0.231547052670077 0.016757762191376 2.39708524693161" dipole_ccsd="-0.298429843466703 0.030182231133076 2.304980742046876" dipole_scan0="-0.207041726338924 0.007780605398837 2.445539648975722" ccsd_pol="61.1895882450712 64.76104513856053 56.19396496743335 -1.850990143460662 2.568098723473841 2.995197983808195" b3lyp_pol="62.11780845813301 66.09842330267296 55.85355549494032 -2.34625395385074 2.192828389059986 2.853496666518338" scan0_pol="60.03501095535661 63.55135602900319 54.25097592235319 -1.926669506798049 2.160882645078916 2.667522674759169" pbc="F F F" 202 | O 1.89793149 1.01253354 -0.29823387 203 | O -1.06014299 1.41504034 0.81942799 204 | O -1.57027429 0.20451944 -1.02560418 205 | N -0.18907650 -2.02020399 0.26374889 206 | C 0.16912999 -0.61853526 0.45822143 207 | C 1.47419062 -0.34438117 -0.32402908 208 | C -0.91218175 0.35278059 -0.01663313 209 | H 0.35389383 -0.44335328 1.52846629 210 | H 2.24148178 -1.03467205 0.06295606 211 | H 1.30350997 -0.58582654 -1.38290190 212 | H -0.58867702 -2.13464579 -0.67095014 213 | H -0.91558238 -2.29791029 0.92355346 214 | H 2.13343661 1.24556349 0.61310833 215 | H -1.73147417 1.99634067 0.40945081 216 | 17 217 | Properties=species:S:1:pos:R:3 dipole_b3lyp="0.579959532289495 -0.268628141782222 2.022766097375018" dipole_ccsd="0.652815215270328 -0.265634320297661 1.933221299272879" dipole_scan0="0.558883670039751 -0.26947289673552 2.058090430567972" ccsd_pol="72.54134287154048 75.41454755344769 68.76624472346599 -2.093584027939095 -0.803965520189905 -2.80877208243613" b3lyp_pol="73.75129586948603 76.51352243340652 68.96299574971613 -2.720523232989883 -0.395442190835643 -2.483312108106551" scan0_pol="71.52492216667689 73.93964096877085 67.21937783833204 -2.294289126099812 -0.266106104892802 -2.44301474672877" pbc="F F F" 218 | O -1.65718509 -1.22302604 0.04721335 219 | O 1.34732421 -1.58125547 0.62779407 220 | O 1.77545662 0.00905718 -0.92482755 221 | N 0.31664279 1.86972955 0.76155275 222 | C -1.34017508 0.17077973 0.07552252 223 | C 0.04847552 0.43502831 0.73822014 224 | C -1.44766227 0.67401224 -1.35376542 225 | C 1.14398213 -0.37049190 0.04036969 226 | H -0.02200442 0.07843169 1.77713890 227 | H -2.06084958 0.72332245 0.70557074 228 | H -1.28756010 1.75818403 -1.39734676 229 | H -2.45507021 0.46305236 -1.73337553 230 | H -0.71906998 0.17724615 -2.00717020 231 | H 0.67721538 2.15643217 -0.15122252 232 | H 1.05384915 2.07760867 1.43531140 233 | H -1.58177474 -1.58017805 0.94606798 234 | H 2.02627698 -2.03638199 0.09063624 235 | 14 236 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-1.745992245667891 -1.346275412019715 1.781463041443947" dipole_ccsd="-1.680001272950631 -1.234264664995783 1.707428886644919" dipole_scan0="-1.812984959516992 -1.406014183122774 1.801734813214693" ccsd_pol="84.1364760911441 78.38814482450913 67.28568863377437 4.567278244053055 -4.909937323102018 -4.894535738918389" b3lyp_pol="85.75961014637477 79.1032277157191 66.98867370807704 4.61311375204245 -4.959494115542526 -4.793758187356448" scan0_pol="83.00768983691134 77.05859618933468 64.83348204471288 4.658795846873869 -4.624751100006656 -4.680442447079627" pbc="F F F" 237 | S 2.20015918 0.74867706 -0.13369327 238 | O -2.34370509 0.30532420 0.69015062 239 | O -1.00680852 1.21865702 -0.88562702 240 | N -0.82472560 -1.98917107 0.36372139 241 | C -0.18361761 -0.66750367 0.44374432 242 | C 1.07930411 -0.65992283 -0.42189522 243 | C -1.18320462 0.38918956 -0.02011883 244 | H 0.10223848 -0.37092951 1.47429060 245 | H 1.67831067 -1.54656394 -0.17300301 246 | H 0.81561647 -0.72477985 -1.48363604 247 | H -1.72172430 -1.97751453 0.84946665 248 | H -0.23923863 -2.68247421 0.83029453 249 | H 1.39397022 1.68062627 -0.69082245 250 | H -2.92942323 1.00457200 0.33988188 251 | 17 252 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-0.354079296394153 -1.725056298537016 -0.540371496700468" dipole_ccsd="-0.284334486370067 -1.62319770032665 -0.612814615835309" dipole_scan0="-0.386878929968997 -1.764676018853228 -0.540141107007411" ccsd_pol="84.83491966624382 76.08932439692047 63.6645938085403 -1.737305508782195 1.412263068706719 -2.681645902356415" b3lyp_pol="87.40987929051147 76.20535930546997 63.93034037267094 -2.041292458638135 1.606421597638013 -2.586416427251834" scan0_pol="84.83251196078287 74.26886089280048 62.2274431912729 -1.71401570620866 1.623254171556998 -2.518271379733375" pbc="F F F" 253 | O 2.23264667 -1.02934664 0.30553832 254 | O 1.86641277 1.07778198 -0.43477248 255 | N -0.76718458 1.07603303 0.56849597 256 | C 0.03520697 -0.15151304 0.59747980 257 | C -0.73603010 -1.19017807 -0.26593118 258 | C -2.15249450 -0.60426871 -0.31906808 259 | C -1.88020953 0.89825191 -0.38048727 260 | C 1.45034121 0.06514437 0.09173156 261 | H 0.12929794 -0.52979258 1.63098832 262 | H -0.68312188 -2.19911528 0.15811727 263 | H -0.30991103 -1.23080527 -1.27917649 264 | H -2.73242118 -0.96883057 -1.17604346 265 | H -2.70454700 -0.84922873 0.59982252 266 | H -1.61474464 1.18976714 -1.41531342 267 | H -2.74654631 1.50118456 -0.07319737 268 | H -0.17607840 1.86825345 0.31635107 269 | H 3.11500465 -0.80576562 -0.04949569 270 | 17 271 | Properties=species:S:1:pos:R:3 dipole_b3lyp="0.203034953496042 0.884805115417861 -2.523373063749996" dipole_ccsd="0.157454912988364 0.755502311874684 -2.549596599217485" dipole_scan0="0.241193859964932 0.930304030272459 -2.559496539923115" ccsd_pol="87.3826078523837 76.54492973166963 74.29234071836174 -1.624736094828614 5.320893710556309 -1.712381845521157" b3lyp_pol="88.7429128355172 77.50047434535267 73.15867651263896 -1.054292845313857 4.545393330633963 -1.166271404903639" scan0_pol="85.64552701043955 74.5797109559665 70.98137227297693 -0.914282062650325 4.262848084410089 -1.261752418840146" pbc="F F F" 272 | O 1.92911653 -1.64249327 -0.06707647 273 | O 0.43106759 -0.97245666 -1.62534814 274 | O -1.51672540 -0.40507432 1.60677563 275 | N 1.96770495 1.42042166 0.01537003 276 | N -2.79788155 0.40739973 -0.08736329 277 | C 0.87764375 0.47398410 0.29884433 278 | C -0.47263693 1.14611262 0.07678073 279 | C 1.00679295 -0.77723618 -0.57247230 280 | C -1.62406801 0.29195436 0.60300846 281 | H 0.95188374 0.16869355 1.35073100 282 | H -0.47182518 2.09388824 0.63516392 283 | H -0.60758559 1.38391754 -0.98822191 284 | H 1.99790003 1.64110650 -0.98209917 285 | H 2.86848496 1.00649667 0.25778045 286 | H -2.82593993 0.82465823 -1.00826371 287 | H -3.57047175 -0.18483042 0.19500426 288 | H 1.99472949 -2.37737549 -0.70791750 289 | 20 290 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-0.390581020601296 -1.631682350464855 -1.576274196222815" dipole_ccsd="-0.434530905588587 -1.547753999643243 -1.611831564139663" dipole_scan0="-0.399139659246349 -1.691550172609657 -1.595287266743346" ccsd_pol="99.11266948774582 87.46082230127124 87.52987875388264 -1.852159381528372 -2.735940251001084 7.636496446852876" b3lyp_pol="101.82515900047731 87.8867880582286 86.38669114426808 -1.871472031982412 -3.126361224426575 7.225694122170829" scan0_pol="98.50220122635956 84.8817452851001 83.92230737491676 -1.396659852848146 -2.834324920074904 6.833105163105701" pbc="F F F" 291 | O -2.28752620 1.40384231 0.91369676 292 | O -2.33054888 0.50253171 -1.16109879 293 | O 2.61325244 1.14735218 0.67493708 294 | N -1.45494451 -2.00713433 -0.10586095 295 | N 3.34720498 -0.18079909 -1.01423072 296 | C 0.18746547 -0.40938250 0.85447103 297 | C -1.30193509 -0.76821048 0.65247542 298 | C 0.96862427 -0.23094587 -0.44807973 299 | C -2.03063498 0.41733305 0.01326250 300 | C 2.37337556 0.31200186 -0.18953879 301 | H 0.27328909 0.50939896 1.44940078 302 | H 0.63599115 -1.22372976 1.44072265 303 | H -1.73279749 -0.91542977 1.65325965 304 | H 1.01299182 -1.17661435 -1.00779265 305 | H 0.46782859 0.50387956 -1.10094855 306 | H -1.38840245 -1.79824642 -1.10473471 307 | H -2.39406671 -2.38246320 0.02991675 308 | H 3.15393086 -0.87096075 -1.72686955 309 | H 4.28838249 0.18235291 -0.92240747 310 | H -2.70576062 2.13276058 0.41427190 311 | 23 312 | Properties=species:S:1:pos:R:3 dipole_b3lyp="1.692185900301751 0.800041014853617 -0.039246809634666" dipole_ccsd="1.69833145230245 0.726490688617356 0.013459560170952" dipole_scan0="1.717457747870935 0.830028893694259 -0.05629976175712" ccsd_pol="143.82645431156695 121.30588725344347 102.58688555576947 -11.566820099060154 -15.615987538722718 -7.847867406409157" b3lyp_pol="147.0487210562416 123.13406253528107 102.86374690870713 -12.703004089306532 -14.519351280692922 -7.92615486684408" scan0_pol="144.2763183981541 120.6131532143742 100.6138042000369 -12.44594666334717 -14.36106095404189 -8.07354400228895" pbc="F F F" 313 | O -1.37706947 -1.15486579 -1.48390991 314 | O -2.54025717 -1.26619687 0.45336248 315 | N -2.91071752 1.52172014 0.08326122 316 | C -0.52108701 1.09357421 0.83235851 317 | C -1.64007061 0.87429978 -0.23446714 318 | C 0.81506234 0.48611445 0.48633945 319 | C 1.20220105 -0.75303176 1.01625824 320 | C 1.68913152 1.13478979 -0.39860722 321 | C -1.91929838 -0.61775553 -0.36466116 322 | C 2.42589793 -1.32940103 0.67033415 323 | C 2.91219526 0.56172847 -0.74774434 324 | C 3.28456528 -0.67442406 -0.21436807 325 | H -0.89000095 0.69262454 1.78792706 326 | H -0.41722728 2.18344752 0.95068671 327 | H -1.28025761 1.24601513 -1.20412844 328 | H 0.53667545 -1.26872675 1.71138142 329 | H 1.40998789 2.10550107 -0.81418932 330 | H -2.75634731 2.49525044 0.34665560 331 | H -3.34077666 1.04863475 0.88080839 332 | H 2.71121875 -2.29131494 1.09762034 333 | H 3.57935750 1.08401191 -1.43422738 334 | H 4.24178562 -1.12168422 -0.48282538 335 | H -1.57236352 -2.11266521 -1.45081260 336 | 24 337 | Properties=species:S:1:pos:R:3 dipole_b3lyp="1.456697296521827 -0.032948975091321 0.764251537943243" dipole_ccsd="1.395575869411964 -0.079728272902257 0.829396962211823" dipole_scan0="1.462855058015234 -0.009340491789083 0.762517557550817" ccsd_pol="156.5517720566358 123.83411029630537 105.8907033970982 -15.488087929012725 -12.323949804854998 -10.331520380839036" b3lyp_pol="160.9175953928273 125.4479032700952 105.37666551330078 -15.711627052886174 -13.135480822591527 -9.819404104441356" scan0_pol="157.0766176071864 122.6463037967117 102.9723864387312 -15.13442491840823 -12.86261966028943 -9.973534048176266" pbc="F F F" 338 | O -1.65144366 -1.20757490 -1.46631450 339 | O 4.20483927 -0.81187837 -0.37158825 340 | O -2.83952501 -1.34036142 0.45400222 341 | N -3.40006998 1.40323103 -0.02680806 342 | C -1.00993489 1.16613877 0.80308462 343 | C -2.07798546 0.83618131 -0.28609619 344 | C 0.37514616 0.64046608 0.52289059 345 | C 0.83435713 -0.54482969 1.11137550 346 | C 1.23794724 1.30791296 -0.36054206 347 | C -2.24998092 -0.67460438 -0.37366573 348 | C 2.10441387 -1.04995304 0.83036217 349 | C 2.50743967 0.81762143 -0.65309789 350 | C 2.94531179 -0.36966450 -0.05614943 351 | H -1.38256585 0.77441973 1.76125032 352 | H -0.98560327 2.26412144 0.88730720 353 | H -1.71589711 1.20078340 -1.25769107 354 | H 0.18926712 -1.08452405 1.80716873 355 | H 0.91278644 2.24004218 -0.82747204 356 | H -3.31982113 2.39340946 0.20601728 357 | H -3.81823802 0.92978825 0.77689455 358 | H 2.44436529 -1.97314342 1.30593423 359 | H 3.17261771 1.34412721 -1.33678010 360 | H -1.78532184 -2.17465190 -1.40667821 361 | H 4.37764843 -1.63408589 0.11394028 362 | 27 363 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-1.031449647191615 2.110520341278896 1.955271415335117" dipole_ccsd="-1.08911567799275 1.968591488814841 1.943853789848805" dipole_scan0="-1.038580110893309 2.143754888080584 1.978613757985905" ccsd_pol="180.34289654689604 172.48587640233123 116.47929502774035 16.46114286714388 -16.498310376813624 9.144531214449483" b3lyp_pol="182.66916265206933 172.6215445986771 113.8559930456893 17.456405440358058 -16.531649408127112 9.22737569558601" scan0_pol="179.0029455831529 169.105450651147 111.1373307775419 16.69969766303071 -16.10846651260322 9.481637319929634" pbc="F F F" 364 | O 1.66631670 -0.80393858 1.84194934 365 | O 2.34810688 -1.84949085 -0.04553152 366 | N -1.88105001 1.98657119 0.45555098 367 | N 3.78133544 0.65645198 -0.58945511 368 | C -0.01171024 1.10979710 -0.46656786 369 | C 1.38500023 0.99033813 -0.99499177 370 | C -1.02249931 0.08336095 -0.39985356 371 | C 2.46256085 0.57879322 0.04111384 372 | C -2.18469870 0.66951815 0.18374812 373 | C -0.58340352 2.24810793 0.06091389 374 | C -1.07151277 -1.26944955 -0.78604668 375 | C -3.36602986 -0.04973897 0.38952481 376 | C 2.16177647 -0.82160240 0.57661524 377 | C -2.24546026 -1.98643660 -0.58412900 378 | C -3.38037602 -1.38493107 -0.00145297 379 | H 1.41708938 0.26065756 -1.81986660 380 | H 1.72492362 1.94980172 -1.40957134 381 | H 2.43180092 1.28734563 0.87970391 382 | H -0.16169828 3.24139518 0.18007550 383 | H -2.51592154 2.66359589 0.85522194 384 | H -0.20035488 -1.75224675 -1.22997451 385 | H -4.24491091 0.41615715 0.83715378 386 | H -2.29291460 -3.03449941 -0.88038672 387 | H 3.86599631 -0.09610813 -1.27736458 388 | H 4.51393394 0.49230251 0.10261196 389 | H -4.28545788 -1.97486766 0.14284230 390 | H 1.46824564 -1.73380211 2.07229588 391 | 24 392 | Properties=species:S:1:pos:R:3 dipole_b3lyp="3.88904241285083 -0.614913890122528 0.001765612017112" dipole_ccsd="3.873464645912613 -0.388109086444636 0.001850773388489" dipole_scan0="3.977705453024713 -0.684765850184472 0.001834965612472" ccsd_pol="168.06089084131122 156.5551947074575 81.04558167212139 0.831704149675342 -0.409087631482227 0.443389047377356" b3lyp_pol="169.076145186176 156.42987790627686 79.79683455183252 -1.197453541468008 -0.005489235562427 -0.007426594851786" scan0_pol="163.85342412478 152.6397909180051 78.30143230943655 -1.166664786786698 -0.004903699054403 -0.007078650323953" pbc="F F F" 393 | O 0.42470696 2.57132566 -0.00098567 394 | O -3.06657223 -0.46226405 0.00032452 395 | N -0.93684335 -1.33268687 -0.00012428 396 | N 2.27469798 0.10265243 -0.00006735 397 | N -1.31833788 1.02637535 -0.00014988 398 | N 1.41349724 -1.98168053 0.00013831 399 | C 0.89511381 0.23546417 -0.00016097 400 | C 0.40859276 -1.06381563 -0.00002740 401 | C 0.05714698 1.39571824 -0.00046965 402 | C -1.85496625 -0.27743318 0.00003915 403 | C 2.51953452 -1.23494680 0.00014688 404 | C -1.41663053 -2.71049110 0.00030487 405 | C 3.25488349 1.17809356 0.00012642 406 | C -2.30950909 2.10258980 0.00047693 407 | H 3.53243676 -1.62683091 0.00034276 408 | H -1.05158630 -3.23715246 -0.89021922 409 | H -2.50878531 -2.67646001 0.00038586 410 | H -1.05144073 -3.23663490 0.89108120 411 | H 4.25563331 0.73287264 -0.00014434 412 | H 3.12971976 1.80822156 -0.88771791 413 | H 3.12999389 1.80767112 0.88841166 414 | H -1.76042958 3.04768913 -0.00038763 415 | H -2.94744445 2.02753358 0.88887650 416 | H -2.94926726 2.02690002 -0.88653457 417 | 20 418 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-0.193345164244093 -2.286575023580402 0.199881300563412" dipole_ccsd="-0.330848036644508 -2.219890593542494 0.191511030564392" dipole_scan0="-0.309762446783607 -2.335659891887459 0.201475966713574" ccsd_pol="165.33035070603194 117.2957904321031 69.74133568882152 1.224509799935503 1.651469879641949 -4.216079597365852" b3lyp_pol="174.05178168278877 116.81288305617558 68.84981112718145 2.497475723047116 1.715365031461942 -4.228322929675429" scan0_pol="167.5023517164129 114.5133345656355 67.79081000095572 2.408071305119053 1.616276515187839 -4.150615309509156" pbc="F F F" 419 | O 3.97089111 0.37613757 0.03919029 420 | O -2.56847191 1.34777726 -0.16734620 421 | N -1.51860645 -0.69061767 0.03363663 422 | C -0.15029750 -0.34725803 0.02800640 423 | C 0.31765754 0.97086877 -0.07979293 424 | C 0.78348982 -1.39170922 0.13706536 425 | C 1.69011285 1.22052788 -0.07660631 426 | C 2.14997302 -1.13932999 0.13974210 427 | C 2.61265325 0.17640677 0.03228420 428 | C -2.62518012 0.12695550 -0.05922925 429 | C -3.95454638 -0.60968267 -0.01744368 430 | H -0.39643042 1.78448600 -0.16467242 431 | H 0.43310961 -2.42292801 0.22096362 432 | H -1.70723529 -1.68305625 0.11848397 433 | H 2.04315943 2.25108475 -0.16097379 434 | H 2.86850673 -1.95368795 0.22308624 435 | H -4.50680420 -0.38657781 -0.93900474 436 | H -4.54498399 -0.21582953 0.81924822 437 | H -3.86699094 -1.69833773 0.09033254 438 | H 4.14538583 1.32717716 -0.04182804 439 | 21 440 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-1.425032414301324 0.601991401784539 1.29852705564315" dipole_ccsd="-1.266650398941053 0.46353486760634 1.186883901697341" dipole_scan0="-1.417505784781495 0.610590792103316 1.3186018438366" ccsd_pol="154.4918508147085 134.0737847629382 85.22734340269878 -8.91929362759683 6.974696606402156 9.792145894954233" b3lyp_pol="153.9433857556778 133.49754423403476 83.34568791589426 -10.580206649169671 6.686943532802712 7.959912305171414" scan0_pol="150.1228385604333 130.2129959023829 81.70963973232766 -10.32081265406623 6.643035689899239 7.710685905323341" pbc="F F F" 441 | O 1.12531460 0.83863638 0.71227863 442 | O -0.90338633 -2.76897312 -0.41163796 443 | O 1.03334946 -1.92204136 0.36998987 444 | O 1.76618465 0.52029436 -1.45755813 445 | C -0.21894489 0.76862932 0.38427535 446 | C -0.85889650 -0.44728658 0.06297786 447 | C -0.94391762 1.95644500 0.45745005 448 | C -2.24190281 -0.41576329 -0.19306231 449 | C -2.31460751 1.95943652 0.20911071 450 | C -2.96609105 0.76927649 -0.12132645 451 | C -0.12228719 -1.73863025 0.03346421 452 | C 2.05989513 0.60563069 -0.29237649 453 | C 3.42950158 0.49240877 0.30698757 454 | H -0.41138647 2.87270217 0.70872387 455 | H -2.74334773 -1.34770627 -0.44434004 456 | H -2.87204928 2.89422665 0.26888458 457 | H -4.03696388 0.76441212 -0.32100281 458 | H 3.57255729 1.21541409 1.11775197 459 | H 4.18403890 0.62654280 -0.47260246 460 | H 3.52345946 -0.51549518 0.73477671 461 | H -0.32450172 -3.55430672 -0.38177435 462 | 20 463 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-0.311462859575903 -0.533707255663221 -2.219646237802407" dipole_ccsd="-0.418286972176497 -0.499477110058176 -2.166143587348491" dipole_scan0="-0.292116041710827 -0.53167635776969 -2.259913800177892" ccsd_pol="107.5283364710726 70.5805133511744 131.08898512156796 -1.363582458073993 9.775518923026084 12.511711855623656" b3lyp_pol="107.34397941005021 70.09019531222327 131.8496020094452 -1.403973757335954 10.586766047475086 12.514179177775238" scan0_pol="103.4152548739454 67.88645163741361 126.3470588575171 -1.484221956742422 9.729914739834149 12.00639245786415" pbc="F F F" 464 | N -0.31986189 -0.38874483 -1.62785799 465 | C -0.40808843 -0.07386110 -0.29130788 466 | N 0.70619423 -0.06288413 0.42452972 467 | C 0.69246532 0.31487653 1.74469517 468 | N 1.98388064 0.39121548 2.26504050 469 | H 2.07355845 0.28155327 3.26822580 470 | H 2.67825042 -0.10899090 1.72061476 471 | N -0.37717314 0.61322270 2.43944129 472 | H -0.14910944 0.90754062 3.39137269 473 | N -1.64256590 0.15699331 0.22522706 474 | C -1.50286734 -0.47235040 -2.45783397 475 | H -1.25885287 -1.04123568 -3.36322835 476 | H -2.30966888 -1.00725932 -1.93833990 477 | H -1.87972459 0.51748122 -2.77790866 478 | C 0.96561918 -0.44329173 -2.30027901 479 | H 1.07311018 0.38551952 -3.02062787 480 | H 1.75186488 -0.36858004 -1.54502099 481 | H 1.07120229 -1.39350298 -2.84601284 482 | H -2.40388739 0.44674352 -0.37372433 483 | H -1.58283308 0.45987311 1.22833959 484 | 27 485 | Properties=species:S:1:pos:R:3 dipole_b3lyp="5.349220710839237 -4.632140536413721 2.099009911817082" dipole_ccsd="5.21917432830333 -4.455457396956185 2.003527971330688" dipole_scan0="5.429106473662354 -4.747994777838844 2.139835954397911" ccsd_pol="186.9223557414635 166.3841104713233 110.51864116071897 11.293114444230532 17.947227190787057 -7.783798239319531" b3lyp_pol="189.33004255276782 168.8066871006265 109.55803563144751 13.073631664294101 18.072054881767464 -8.496669802975537" scan0_pol="183.6519168677231 162.8749850475978 106.6587545148944 12.22766875686588 17.58563834867659 -8.081411415664816" pbc="F F F" 486 | O 2.42759837 0.46421142 0.04677741 487 | O -4.07210936 0.91247646 -1.09355022 488 | O 4.18454168 -1.57410441 -1.15937769 489 | N 0.25191641 1.09169916 0.56917821 490 | N -0.85447164 -1.06799441 0.66806899 491 | N -1.35624434 2.34470504 -0.39862695 492 | N -3.04239020 -0.95132636 -0.22033522 493 | N -2.21711310 -2.95164148 0.68834343 494 | C -0.81646037 0.24700480 0.34883953 495 | C 1.53045716 0.72628438 1.11087833 496 | C -1.80013845 1.04454853 -0.24718219 497 | C -0.14001777 2.33583048 0.08918449 498 | C -3.06378038 0.44529673 -0.58602026 499 | C -2.00540103 -1.62939769 0.36360805 500 | C 3.70807673 0.06083113 0.52292725 501 | C 4.58960026 -0.30322941 -0.65073404 502 | H 1.90348855 1.55721654 1.73911486 503 | H 1.38991784 -0.17064802 1.73838855 504 | H 0.53197793 3.18832072 0.13480453 505 | H -3.92812575 -1.42233961 -0.38982213 506 | H 4.18304767 0.88260339 1.09443123 507 | H 3.61369599 -0.81374814 1.19432350 508 | H 5.63774101 -0.33214261 -0.29869425 509 | H 4.50488529 0.48527170 -1.41784306 510 | H -1.36392159 -3.44221480 0.93526781 511 | H -2.84990336 -3.48554042 0.10335296 512 | H 4.57105389 -1.68855413 -2.03952623 513 | 24 514 | Properties=species:S:1:pos:R:3 dipole_b3lyp="-3.991575943489778 3.299247839282065 0.466620418638223" dipole_ccsd="-3.852565227746354 3.175732333077639 0.553626930615627" dipole_scan0="-4.057147468950529 3.372132843857139 0.458081918186634" ccsd_pol="119.42591735652904 93.56985701034355 87.67056513292613 -1.314092794511438 3.618192764758388 -3.099751124490261" b3lyp_pol="124.72353032646676 95.72651315077954 89.91353026790868 -1.32804651828343 3.608749528332326 -2.078814316748929" scan0_pol="120.8237140973793 92.93887601432448 87.39343852771886 -1.558207273825352 3.552998327600628 -2.012582316711659" pbc="F F F" 515 | O -0.20342251 0.33205963 1.58509939 516 | O -1.92855204 -0.09860055 -1.61952594 517 | O 0.37981951 -2.02096614 0.00604631 518 | O -4.17130384 0.26520018 -0.08822819 519 | O 2.76144929 -1.05964462 0.55557602 520 | O 3.91257718 1.23962730 -0.06085643 521 | C -0.42355236 0.28494228 0.17520196 522 | C -1.84681287 -0.15859922 -0.19524145 523 | C 0.61476410 -0.69751698 -0.41042736 524 | C -2.91663604 0.73540951 0.42232623 525 | C 2.03210515 -0.27647090 -0.03992893 526 | C 2.56219818 1.09010246 -0.41866180 527 | H -0.25097407 1.27427262 -0.29153152 528 | H -1.99609045 -1.19233681 0.16281613 529 | H 0.51680115 -0.63268505 -1.51051215 530 | H -2.89313215 0.65886210 1.52371693 531 | H -2.74086357 1.78482154 0.12120721 532 | H -0.71915892 1.06062868 1.96075200 533 | H 2.42691330 1.23652022 -1.50664986 534 | H 1.93556460 1.85312591 0.08256727 535 | H -2.86878728 -0.21801672 -1.83886843 536 | H 1.16702943 -2.27110941 0.53216721 537 | H -4.86036785 0.90754721 0.13483863 538 | H 4.14612820 0.40976003 0.40499540 539 | 24 540 | Properties=species:S:1:pos:R:3 dipole_b3lyp="0.366891426785044 3.344475437738684 -1.773223741847882" dipole_ccsd="0.36491959364588 3.348463661804839 -1.765987570548887" dipole_scan0="0.371536884258547 3.372242967344531 -1.796608860003717" ccsd_pol="105.00742426098675 105.6853632497331 90.52374958433239 -2.589188091779407 1.301039956595552 -1.182372893221555" b3lyp_pol="106.80191067665412 105.34734274242419 89.61107515345712 -0.132544842486001 -1.301845919478354 -0.274787453046334" scan0_pol="103.791728885672 102.2319562089624 86.99191184370669 -0.078559469433639 -1.201522103369126 -0.194133125458157" pbc="F F F" 541 | O 0.04983585 -0.92636710 -0.43705811 542 | O -1.30110506 2.23709492 0.53619603 543 | O -1.05172151 -0.28996183 1.49207188 544 | O 1.66886994 2.28575030 -0.68217408 545 | O -2.56924985 -1.97683443 -0.38803101 546 | O 2.60373131 -2.17265872 0.15091997 547 | C -0.58878829 1.30834826 -0.26964233 548 | C -1.00880137 -0.12972818 0.08149996 549 | C 0.92779350 1.26370857 -0.02652495 550 | C 1.29737203 -0.18060966 -0.41233618 551 | C -2.30070614 -0.60211074 -0.59718419 552 | C 2.28358380 -0.84289771 0.54061166 553 | H -0.78216814 1.49142261 -1.34429204 554 | H 1.10840825 1.42753696 1.04663260 555 | H 1.70951289 -0.21325367 -1.43645968 556 | H -2.23079296 -0.36148628 -1.67547454 557 | H -3.14786207 -0.04437326 -0.17499819 558 | H 1.86533363 -0.81088429 1.56239738 559 | H 3.22676078 -0.27699551 0.53137188 560 | H -0.84963489 3.09498169 0.48150065 561 | H -1.39307182 0.54960729 1.85274910 562 | H 1.62501390 2.12921784 -1.64014637 563 | H -1.77140248 -2.46507562 -0.64854284 564 | H 1.77429614 -2.67714624 0.17132115 565 | 24 566 | Properties=species:S:1:pos:R:3 dipole_b3lyp="2.155791360416909 -1.006263354666837 3.42216214252602" dipole_ccsd="1.992612993613926 -1.141972183876922 3.372914469754916" dipole_scan0="2.192009150602285 -0.991690051871482 3.503895271452786" ccsd_pol="112.59344452806413 94.35746924059715 96.25821166669584 3.628857657909936 1.807305248788 1.825372700701822" b3lyp_pol="116.38793684121977 95.21120631349633 97.42981688721082 3.084001714947576 0.537258881483796 0.01958318449494" scan0_pol="112.889146939196 92.42565451316345 94.54257445830726 3.094101699006528 0.523537689024095 0.096485265407136" pbc="F F F" 567 | O -0.01483261 -1.36608173 0.84628139 568 | O -0.63916942 1.21242886 1.78547517 569 | O 1.98043770 1.31797113 -0.66077083 570 | O -2.12543188 0.75887903 -1.54059477 571 | O 4.01980395 -0.54682285 -0.51541410 572 | O -3.27901367 -1.32677610 -0.40412289 573 | C 0.27268613 -0.22670594 0.01562977 574 | C -0.65054937 0.94489344 0.38566805 575 | C 1.76121665 0.13608226 0.09635962 576 | C -2.10216605 0.72680221 -0.13602514 577 | C 2.65626112 -0.98803539 -0.43309984 578 | C -2.76733449 -0.53579916 0.36799426 579 | H 0.03549756 -0.52964376 -1.01539141 580 | H -0.27693542 1.85235685 -0.10552846 581 | H 2.00995258 0.32266933 1.16720447 582 | H -2.69258808 1.56460953 0.29412143 583 | H 2.36213842 -1.22877295 -1.46450610 584 | H 2.55936992 -1.89921237 0.17707327 585 | H 0.48210708 -1.25597600 1.67465672 586 | H -0.90828636 0.39581099 2.23884728 587 | H -2.82218863 -0.68767058 1.46948987 588 | H 2.93169076 1.31880348 -0.87569598 589 | H -2.63440785 -0.03859468 -1.80392986 590 | H 4.39861334 -0.55459078 0.37766670 591 | 24 592 | Properties=species:S:1:pos:R:3 dipole_b3lyp="1.338742115476455 -3.585574456245797 2.465584696138379" dipole_ccsd="1.34803903471137 -3.58044679501557 2.459446389958171" dipole_scan0="1.360182908597297 -3.625597655107029 2.495352511641675" ccsd_pol="104.79961846089225 108.01318095104749 87.7259590107986 -0.108559427341302 -4.150721948999772 -4.878723069114584" b3lyp_pol="106.71231623338812 108.83399865987074 88.61241280578172 -0.65262957184808 -3.032005245301601 -5.790015523723288" scan0_pol="103.581406584578 105.6551657802263 86.02594841176241 -0.497194577867896 -2.974297050924185 -5.567955556861111" pbc="F F F" 593 | O -1.26082789 -0.35671753 -0.66792113 594 | O 2.08145354 -1.63593183 -0.08822015 595 | O 2.47744829 1.21365924 -0.21738113 596 | O -0.05594033 2.60819661 -1.12816600 597 | O -2.28694069 1.63503357 -0.17763563 598 | O -1.12296093 -1.82679468 1.91998397 599 | C 1.01275909 -0.72089439 0.20963444 600 | C 1.21069180 0.61375649 -0.51154551 601 | C -0.29474487 -1.35520775 -0.30391551 602 | C 0.11995762 1.61811672 -0.12508430 603 | C -1.19076444 0.84148137 0.13470937 604 | C -0.86924163 -2.40902713 0.63406569 605 | H 0.96389727 -0.55417514 1.29789015 606 | H 1.12097977 0.43225548 -1.59775247 607 | H -0.03915758 -1.87361265 -1.24349872 608 | H 0.41778267 2.09000486 0.83127726 609 | H -1.20495356 0.53141597 1.19629334 610 | H -1.80016707 -2.79715752 0.18728419 611 | H -0.14114429 -3.23680489 0.70837584 612 | H 2.74255745 -1.55417581 0.61478807 613 | H 3.15509883 0.66883363 -0.64827173 614 | H 0.80884023 3.03315501 -1.24590629 615 | H -3.08059948 1.13137776 0.06494479 616 | H -1.53293579 -2.50003162 2.48211060 617 | -------------------------------------------------------------------------------- /notebooks/data/water_energy-dipole.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.2000000000000002 HOH=60.0 dipole="-0.00853353280466379 0.49287235586343126 0.0" energy=0.214096502 pbc="F F F" 3 | O 0.00000000 0.00000000 0.00000000 0.43933300 -0.48691900 0.00000000 4 | H -0.35000000 0.60621778 0.00000000 -0.46667200 0.57541600 0.00000000 5 | H 0.60000000 1.03923048 0.00000000 0.02733870 -0.08849680 0.00000000 6 | 3 7 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.2 HOH=70.0 dipole="0.009399308427501696 0.4741224750490594 0.0" energy=0.191160388 pbc="F F F" 8 | O 0.00000000 0.00000000 0.00000000 0.49188300 -0.45292000 0.00000000 9 | H -0.40150351 0.57340643 0.00000000 -0.48450000 0.54763800 0.00000000 10 | H 0.68829172 0.98298245 0.00000000 -0.00738253 -0.09471830 0.00000000 11 | 3 12 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.2 HOH=80.0 dipole="0.027742324747334873 0.4535247183303239 0.0" energy=0.175453858 pbc="F F F" 13 | O 0.00000000 0.00000000 0.00000000 0.54387700 -0.42579400 0.00000000 14 | H -0.44995133 0.53623111 0.00000000 -0.50648600 0.51944800 0.00000000 15 | H 0.77134513 0.91925333 0.00000000 -0.03739180 -0.09365390 0.00000000 16 | 3 17 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.2 HOH=90.0 dipole="0.0481985807992997 0.43114887936608404 0.0" energy=0.165872172 pbc="F F F" 18 | O 0.00000000 0.00000000 0.00000000 0.59291800 -0.40101900 0.00000000 19 | H -0.49497475 0.49497475 0.00000000 -0.52966700 0.48836400 0.00000000 20 | H 0.84852814 0.84852814 0.00000000 -0.06325110 -0.08734470 0.00000000 21 | 3 22 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.2 HOH=100.0 dipole="0.07120005174996372 0.4059627759534069 0.0" energy=0.161834087 pbc="F F F" 23 | O 0.00000000 0.00000000 0.00000000 0.63781200 -0.37916200 0.00000000 24 | H -0.53623111 0.44995133 0.00000000 -0.55236000 0.45551400 0.00000000 25 | H 0.91925333 0.77134513 0.00000000 -0.08545150 -0.07635200 0.00000000 26 | 3 27 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.2 HOH=110.0 dipole="0.0957495013276963 0.376763488114077 0.0" energy=0.162803229 pbc="F F F" 28 | O 0.00000000 0.00000000 0.00000000 0.67971300 -0.35777800 0.00000000 29 | H -0.57340643 0.40150351 0.00000000 -0.57624900 0.42037600 0.00000000 30 | H 0.98298245 0.68829172 0.00000000 -0.10346400 -0.06259800 0.00000000 31 | 3 32 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.2 HOH=120.0 dipole="0.1210173514030011 0.3428406990576677 0.0" energy=0.167912248 pbc="F F F" 33 | O 0.00000000 0.00000000 0.00000000 0.71808400 -0.33345400 0.00000000 34 | H -0.60621778 0.35000000 0.00000000 -0.60071000 0.38117700 0.00000000 35 | H 1.03923048 0.60000000 0.00000000 -0.11737400 -0.04772400 0.00000000 36 | 3 37 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.1999999999999997 HOH=130.0 dipole="0.14769991484559092 0.3037703386527164 0.0" energy=0.176242915 pbc="F F F" 38 | O 0.00000000 0.00000000 0.00000000 0.75230800 -0.30430900 0.00000000 39 | H -0.63441545 0.29583278 0.00000000 -0.62452000 0.33712100 0.00000000 40 | H 1.08756934 0.50714191 0.00000000 -0.12778800 -0.03281180 0.00000000 41 | 3 42 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.2 HOH=140.0 dipole="0.17736049800615789 0.25869816743740764 0.0" energy=0.186710055 pbc="F F F" 43 | O 0.00000000 0.00000000 0.00000000 0.78302900 -0.26710900 0.00000000 44 | H -0.65778483 0.23941410 0.00000000 -0.64748800 0.28668200 0.00000000 45 | H 1.12763114 0.41042417 0.00000000 -0.13554100 -0.01957350 0.00000000 46 | 3 47 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.2000000000000002 HOH=150.0 dipole="0.2099566577558417 0.2061065793512512 0.0" energy=0.197845976 pbc="F F F" 48 | O 0.00000000 0.00000000 0.00000000 0.80999000 -0.21857700 0.00000000 49 | H -0.67614808 0.18117333 0.00000000 -0.66852300 0.22798400 0.00000000 50 | H 1.15911099 0.31058285 0.00000000 -0.14146700 -0.00940770 0.00000000 51 | 3 52 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7 OH2=1.2 HOH=160.0 dipole="0.24170777548176187 0.14469878398478286 0.0" energy=0.207894757 pbc="F F F" 53 | O 0.00000000 0.00000000 0.00000000 0.83172100 -0.15689400 0.00000000 54 | H -0.68936543 0.12155372 0.00000000 -0.68559000 0.15990200 0.00000000 55 | H 1.18176930 0.20837781 0.00000000 -0.14613100 -0.00300852 0.00000000 56 | 3 57 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.75 OH2=1.15 HOH=60.0 dipole="-0.005186308193823236 0.49481038567054025 0.0" energy=0.151435676 pbc="F F F" 58 | O 0.00000000 0.00000000 0.00000000 0.30650300 -0.28498700 0.00000000 59 | H -0.37500000 0.64951905 0.00000000 -0.34490000 0.36804800 0.00000000 60 | H 0.57500000 0.99592921 0.00000000 0.03839690 -0.08306150 0.00000000 61 | 3 62 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.75 OH2=1.15 HOH=70.0 dipole="0.008069230004078443 0.4751453818235303 0.0" energy=0.127268861 pbc="F F F" 63 | O 0.00000000 0.00000000 0.00000000 0.34224100 -0.26022800 0.00000000 64 | H -0.43018233 0.61436403 0.00000000 -0.34447600 0.34977000 0.00000000 65 | H 0.65961290 0.94202485 0.00000000 0.00223546 -0.08954200 0.00000000 66 | 3 67 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.75 OH2=1.15 HOH=80.0 dipole="0.0218254633171171 0.45350250320165075 0.0" energy=0.110624 pbc="F F F" 68 | O 0.00000000 0.00000000 0.00000000 0.37752000 -0.24397000 0.00000000 69 | H -0.48209071 0.57453333 0.00000000 -0.34900100 0.33241800 0.00000000 70 | H 0.73920575 0.88095111 0.00000000 -0.02851930 -0.08844790 0.00000000 71 | 3 72 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.75 OH2=1.15 HOH=90.0 dipole="0.03779327615820885 0.4301214213672325 0.0" energy=0.10042159 pbc="F F F" 73 | O 0.00000000 0.00000000 0.00000000 0.41097800 -0.23282200 0.00000000 74 | H -0.53033009 0.53033009 0.00000000 -0.35596700 0.31472800 0.00000000 75 | H 0.81317280 0.81317280 0.00000000 -0.05501170 -0.08190630 0.00000000 76 | 3 77 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7500000000000001 OH2=1.15 HOH=100.0 dipole="0.0564101034676695 0.4041694845204552 0.0" energy=0.0959957866 pbc="F F F" 78 | O 0.00000000 0.00000000 0.00000000 0.44208900 -0.22564300 0.00000000 79 | H -0.57453333 0.48209071 0.00000000 -0.36456400 0.29669900 0.00000000 80 | H 0.88095111 0.73920575 0.00000000 -0.07752480 -0.07105560 0.00000000 81 | 3 82 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.75 OH2=1.15 HOH=110.0 dipole="0.0766862709279629 0.3744931794287087 0.0" energy=0.096661104 pbc="F F F" 83 | O 0.00000000 0.00000000 0.00000000 0.47117400 -0.21981600 0.00000000 84 | H -0.61436403 0.43018233 0.00000000 -0.37551400 0.27738000 0.00000000 85 | H 0.94202485 0.65961290 0.00000000 -0.09566070 -0.05756360 0.00000000 86 | 3 87 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7500000000000001 OH2=1.15 HOH=120.0 dipole="0.09761553510439824 0.3402500835023711 0.0" energy=0.10155196 pbc="F F F" 88 | O 0.00000000 0.00000000 0.00000000 0.49773800 -0.21242500 0.00000000 89 | H -0.64951905 0.37500000 0.00000000 -0.38811500 0.25533300 0.00000000 90 | H 0.99592921 0.57500000 0.00000000 -0.10962300 -0.04290780 0.00000000 91 | 3 92 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7499999999999999 OH2=1.15 HOH=130.0 dipole="0.11945728236953518 0.3008541279325209 0.0" energy=0.109720707 pbc="F F F" 93 | O 0.00000000 0.00000000 0.00000000 0.52165200 -0.20092600 0.00000000 94 | H -0.67973084 0.31696370 0.00000000 -0.40171300 0.22940800 0.00000000 95 | H 1.04225396 0.48601100 0.00000000 -0.11994000 -0.02848140 0.00000000 96 | 3 97 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7499999999999999 OH2=1.15 HOH=140.0 dipole="0.1433419488158451 0.25545929122263744 0.0" energy=0.119983656 pbc="F F F" 98 | O 0.00000000 0.00000000 0.00000000 0.54328600 -0.18197200 0.00000000 99 | H -0.70476947 0.25651511 0.00000000 -0.41591700 0.19795600 0.00000000 100 | H 1.08064651 0.39332316 0.00000000 -0.12736900 -0.01598400 0.00000000 101 | 3 102 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7500000000000001 OH2=1.15 HOH=150.0 dipole="0.16929901220919547 0.20278787508127272 0.0" energy=0.130848194 pbc="F F F" 103 | O 0.00000000 0.00000000 0.00000000 0.56233400 -0.15281800 0.00000000 104 | H -0.72444437 0.19411428 0.00000000 -0.42952700 0.15946500 0.00000000 105 | H 1.11081470 0.29764190 0.00000000 -0.13280600 -0.00664625 0.00000000 106 | 3 107 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7499999999999999 OH2=1.1499999999999997 HOH=160.0 dipole="0.19446211124332707 0.14186130827774796 0.0" energy=0.140601894 pbc="F F F" 108 | O 0.00000000 0.00000000 0.00000000 0.57783400 -0.11184000 0.00000000 109 | H -0.73860581 0.13023613 0.00000000 -0.44095900 0.11299200 0.00000000 110 | H 1.13252892 0.19969540 0.00000000 -0.13687500 -0.00115256 0.00000000 111 | 3 112 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7999999999999999 OH2=1.0999999999999999 HOH=60.0 dipole="-0.00273168034605914 0.49538826118632306 0.0" energy=0.109184375 pbc="F F F" 113 | O 0.00000000 0.00000000 0.00000000 0.20596300 -0.14732600 0.00000000 114 | H -0.40000000 0.69282032 0.00000000 -0.25783400 0.22131400 0.00000000 115 | H 0.55000000 0.95262794 0.00000000 0.05187040 -0.07398820 0.00000000 116 | 3 117 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7999999999999999 OH2=1.0999999999999999 HOH=70.0 dipole="0.006515153605963414 0.47555297874204644 0.0" energy=0.0839552247 pbc="F F F" 118 | O 0.00000000 0.00000000 0.00000000 0.22936900 -0.12882300 0.00000000 119 | H -0.45886115 0.65532164 0.00000000 -0.24386700 0.20923700 0.00000000 120 | H 0.63093408 0.90106725 0.00000000 0.01449810 -0.08041470 0.00000000 121 | 3 122 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7999999999999999 OH2=1.0999999999999999 HOH=80.0 dipole="0.01624249166786934 0.45338590891703834 0.0" energy=0.0665671583 pbc="F F F" 123 | O 0.00000000 0.00000000 0.00000000 0.25245700 -0.11984900 0.00000000 124 | H -0.51423009 0.61283555 0.00000000 -0.23589000 0.19918400 0.00000000 125 | H 0.70706637 0.84264889 0.00000000 -0.01656690 -0.07933530 0.00000000 126 | 3 127 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7999999999999999 OH2=1.0999999999999999 HOH=90.0 dipole="0.027952073447419734 0.4293086683410057 0.0" energy=0.0558582522 pbc="F F F" 128 | O 0.00000000 0.00000000 0.00000000 0.27449300 -0.11770900 0.00000000 129 | H -0.56568542 0.56568542 0.00000000 -0.23138200 0.19053000 0.00000000 130 | H 0.77781746 0.77781746 0.00000000 -0.04311090 -0.07282110 0.00000000 131 | 3 132 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7999999999999999 OH2=1.0999999999999999 HOH=100.0 dipole="0.04202996940320092 0.40272693238680046 0.0" energy=0.0510833648 pbc="F F F" 133 | O 0.00000000 0.00000000 0.00000000 0.29525300 -0.12042000 0.00000000 134 | H -0.61283555 0.51423009 0.00000000 -0.22980300 0.18270200 0.00000000 135 | H 0.84264889 0.70706637 0.00000000 -0.06545000 -0.06228290 0.00000000 136 | 3 137 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8 OH2=1.1 HOH=110.0 dipole="0.05761432082571835 0.3726035349177825 0.0" energy=0.0514876212 pbc="F F F" 138 | O 0.00000000 0.00000000 0.00000000 0.31467300 -0.12527600 0.00000000 139 | H -0.65532164 0.45886115 0.00000000 -0.23133500 0.17451600 0.00000000 140 | H 0.90106725 0.63093408 0.00000000 -0.08333840 -0.04923910 0.00000000 141 | 3 142 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7999999999999999 OH2=1.0999999999999999 HOH=120.0 dipole="0.07373573057143035 0.3380418084552105 0.0" energy=0.0562011491 pbc="F F F" 143 | O 0.00000000 0.00000000 0.00000000 0.33242100 -0.12943600 0.00000000 144 | H -0.69282032 0.40000000 0.00000000 -0.23542700 0.16458800 0.00000000 145 | H 0.95262794 0.55000000 0.00000000 -0.09699380 -0.03515250 0.00000000 146 | 3 147 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7999999999999998 OH2=1.0999999999999999 HOH=130.0 dipole="0.09040105764280876 0.2983478919548541 0.0" energy=0.0642316471 pbc="F F F" 148 | O 0.00000000 0.00000000 0.00000000 0.34856500 -0.12996100 0.00000000 149 | H -0.72504623 0.33809461 0.00000000 -0.24166300 0.15154900 0.00000000 150 | H 0.99693857 0.46488009 0.00000000 -0.10690200 -0.02158780 0.00000000 151 | 3 152 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7999999999999999 OH2=1.0999999999999999 HOH=140.0 dipole="0.10838164173410775 0.2526851311604323 0.0" energy=0.0743340864 pbc="F F F" 153 | O 0.00000000 0.00000000 0.00000000 0.36323000 -0.12354800 0.00000000 154 | H -0.75175410 0.27361611 0.00000000 -0.24945800 0.13373200 0.00000000 155 | H 1.03366188 0.37622216 0.00000000 -0.11377200 -0.01018340 0.00000000 156 | 3 157 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7999999999999999 OH2=1.1 HOH=150.0 dipole="0.12774028240551666 0.1999649831698804 0.0" energy=0.0849995004 pbc="F F F" 158 | O 0.00000000 0.00000000 0.00000000 0.37616000 -0.10767600 0.00000000 159 | H -0.77274066 0.20705524 0.00000000 -0.25764500 0.10979100 0.00000000 160 | H 1.06251841 0.28470095 0.00000000 -0.11851500 -0.00211538 0.00000000 161 | 3 162 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.7999999999999999 OH2=1.0999999999999999 HOH=160.0 dipole="0.14643081820462805 0.1394616056696892 0.0" energy=0.0945324079 pbc="F F F" 163 | O 0.00000000 0.00000000 0.00000000 0.38679000 -0.08085380 0.00000000 164 | H -0.78784620 0.13891854 0.00000000 -0.26494300 0.07891890 0.00000000 165 | H 1.08328853 0.19101300 0.00000000 -0.12184700 0.00193495 0.00000000 166 | 3 167 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.85 OH2=1.0499999999999998 HOH=60.0 dipole="-0.0011945092381651368 0.49522678490248406 0.0" energy=0.0822324581 pbc="F F F" 168 | O 0.00000000 0.00000000 0.00000000 0.12670000 -0.05861190 0.00000000 169 | H -0.42500000 0.73612159 0.00000000 -0.19512000 0.11809200 0.00000000 170 | H 0.52500000 0.90932667 0.00000000 0.06841930 -0.05948020 0.00000000 171 | 3 172 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.85 OH2=1.0499999999999998 HOH=70.0 dipole="0.004616782143489373 0.4755949762478926 0.0" energy=0.0561769993 pbc="F F F" 173 | O 0.00000000 0.00000000 0.00000000 0.14077400 -0.04410530 0.00000000 174 | H -0.48753997 0.69627924 0.00000000 -0.17127500 0.10973000 0.00000000 175 | H 0.60225526 0.86010965 0.00000000 0.03050060 -0.06562520 0.00000000 176 | 3 177 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8499999999999999 OH2=1.0499999999999998 HOH=80.0 dipole="0.01079994189434208 0.45322875521793393 0.0" energy=0.0382484117 pbc="F F F" 178 | O 0.00000000 0.00000000 0.00000000 0.15466400 -0.03975860 0.00000000 179 | H -0.54636947 0.65113778 0.00000000 -0.15444000 0.10445900 0.00000000 180 | H 0.67492699 0.80434667 0.00000000 -0.00022399 -0.06470080 0.00000000 181 | 3 182 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.85 OH2=1.0499999999999998 HOH=90.0 dipole="0.01846596107067497 0.42870886210022946 0.0" energy=0.0271662664 pbc="F F F" 183 | O 0.00000000 0.00000000 0.00000000 0.16799900 -0.04327560 0.00000000 184 | H -0.60104076 0.60104076 0.00000000 -0.14185000 0.10182500 0.00000000 185 | H 0.74246212 0.74246212 0.00000000 -0.02614900 -0.05854970 0.00000000 186 | 3 187 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.85 OH2=1.0499999999999998 HOH=100.0 dipole="0.02790150330479199 0.40166011764075565 0.0" energy=0.0221196187 pbc="F F F" 188 | O 0.00000000 0.00000000 0.00000000 0.18068400 -0.05230020 0.00000000 189 | H -0.65113778 0.54636947 0.00000000 -0.13296100 0.10094400 0.00000000 190 | H 0.80434667 0.67492699 0.00000000 -0.04772340 -0.04864420 0.00000000 191 | 3 192 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.85 OH2=1.0499999999999998 HOH=110.0 dipole="0.03847218057546606 0.37117460791376033 0.0" energy=0.022325934 pbc="F F F" 193 | O 0.00000000 0.00000000 0.00000000 0.19255400 -0.06407710 0.00000000 194 | H -0.69627924 0.48753997 0.00000000 -0.12769600 0.10050900 0.00000000 195 | H 0.86010965 0.60225526 0.00000000 -0.06485770 -0.03643190 0.00000000 196 | 3 197 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8500000000000001 OH2=1.0499999999999998 HOH=120.0 dipole="0.04942390894669779 0.33634599795429776 0.0" energy=0.0269064412 pbc="F F F" 198 | O 0.00000000 0.00000000 0.00000000 0.20343400 -0.07566040 0.00000000 199 | H -0.73612159 0.42500000 0.00000000 -0.12569400 0.09908160 0.00000000 200 | H 0.90932667 0.52500000 0.00000000 -0.07774060 -0.02342120 0.00000000 201 | 3 202 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.85 OH2=1.0499999999999998 HOH=130.0 dipole="0.06066664646806763 0.2964146336322959 0.0" energy=0.0348276843 pbc="F F F" 203 | O 0.00000000 0.00000000 0.00000000 0.21342900 -0.08392800 0.00000000 204 | H -0.77036162 0.35922552 0.00000000 -0.12658800 0.09516770 0.00000000 205 | H 0.95162318 0.44374917 0.00000000 -0.08684190 -0.01123970 0.00000000 206 | 3 207 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.85 OH2=1.0499999999999998 HOH=140.0 dipole="0.07267582978691306 0.2505523868565353 0.0" energy=0.0448130272 pbc="F F F" 208 | O 0.00000000 0.00000000 0.00000000 0.22252500 -0.08567000 0.00000000 209 | H -0.79873873 0.29071712 0.00000000 -0.12967800 0.08713460 0.00000000 210 | H 0.98667725 0.35912115 0.00000000 -0.09284720 -0.00146461 0.00000000 211 | 3 212 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.85 OH2=1.0499999999999998 HOH=150.0 dipole="0.08551414008616465 0.1978069246296051 0.0" energy=0.0553419014 pbc="F F F" 213 | O 0.00000000 0.00000000 0.00000000 0.23055100 -0.07839560 0.00000000 214 | H -0.82103695 0.21999619 0.00000000 -0.13389500 0.07368680 0.00000000 215 | H 1.01422212 0.27176000 0.00000000 -0.09665630 0.00470887 0.00000000 216 | 3 217 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.85 OH2=1.0499999999999996 HOH=160.0 dipole="0.09787113684610965 0.13763542278908422 0.0" energy=0.0647196465 pbc="F F F" 218 | O 0.00000000 0.00000000 0.00000000 0.23721800 -0.06071670 0.00000000 219 | H -0.83708659 0.14760095 0.00000000 -0.13813000 0.05410560 0.00000000 220 | H 1.03404814 0.18233059 0.00000000 -0.09908790 0.00661110 0.00000000 221 | 3 222 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8999999999999999 OH2=1.0 HOH=60.0 dipole="-0.0003937352691518181 0.4948774551724572 0.0" energy=0.0672868645 pbc="F F F" 223 | O 0.00000000 0.00000000 0.00000000 0.06031630 -0.00900929 0.00000000 224 | H -0.45000000 0.77942286 0.00000000 -0.14932000 0.04611430 0.00000000 225 | H 0.50000000 0.86602540 0.00000000 0.08900340 -0.03710500 0.00000000 226 | 3 227 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.9 OH2=0.9999999999999999 HOH=70.0 dipole="0.002401232391801178 0.4755084035845443 0.0" energy=0.0407049042 pbc="F F F" 228 | O 0.00000000 0.00000000 0.00000000 0.06691000 0.00328007 0.00000000 229 | H -0.51621879 0.73723684 0.00000000 -0.11859900 0.03965240 0.00000000 230 | H 0.57357644 0.81915204 0.00000000 0.05168930 -0.04293250 0.00000000 231 | 3 232 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8999999999999998 OH2=0.9999999999999999 HOH=80.0 dipole="0.005397897816287078 0.4530990634666677 0.0" energy=0.0224474027 pbc="F F F" 233 | O 0.00000000 0.00000000 0.00000000 0.07342350 0.00506677 0.00000000 234 | H -0.57850885 0.68944000 0.00000000 -0.09563470 0.03738870 0.00000000 235 | H 0.64278761 0.76604444 0.00000000 0.02221130 -0.04245550 0.00000000 236 | 3 237 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8999999999999999 OH2=1.0 HOH=90.0 dipole="0.009185900381559614 0.42833806888604287 0.0" energy=0.0111372495 pbc="F F F" 238 | O 0.00000000 0.00000000 0.00000000 0.07970220 -0.00155446 0.00000000 239 | H -0.63639610 0.63639610 0.00000000 -0.07741990 0.03869190 0.00000000 240 | H 0.70710678 0.70710678 0.00000000 -0.00228230 -0.03713750 0.00000000 241 | 3 242 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8999999999999999 OH2=1.0 HOH=100.0 dipole="0.013917702068497517 0.40100260761933404 0.0" energy=0.00591972195 pbc="F F F" 243 | O 0.00000000 0.00000000 0.00000000 0.08571100 -0.01408820 0.00000000 244 | H -0.68944000 0.57850885 0.00000000 -0.06334300 0.04247010 0.00000000 245 | H 0.76604444 0.64278761 0.00000000 -0.02236800 -0.02838190 0.00000000 246 | 3 247 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.9 OH2=1.0 HOH=110.0 dipole="0.01925757355149854 0.37028210539416884 0.0" energy=0.006003279 pbc="F F F" 248 | O 0.00000000 0.00000000 0.00000000 0.09133430 -0.02974520 0.00000000 249 | H -0.73723684 0.51621879 0.00000000 -0.05324210 0.04735270 0.00000000 250 | H 0.81915204 0.57357644 0.00000000 -0.03809220 -0.01760750 0.00000000 251 | 3 252 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8999999999999999 OH2=1.0 HOH=120.0 dipole="0.024794978718501892 0.33527700201648136 0.0" energy=0.0105005605 pbc="F F F" 253 | O 0.00000000 0.00000000 0.00000000 0.09650630 -0.04546250 0.00000000 254 | H -0.77942286 0.45000000 0.00000000 -0.04689170 0.05182800 0.00000000 255 | H 0.86602540 0.50000000 0.00000000 -0.04961470 -0.00636549 0.00000000 256 | 3 257 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8999999999999999 OH2=1.0 HOH=130.0 dipole="0.030455422643601848 0.2951930920766932 0.0" energy=0.0183505426 pbc="F F F" 258 | O 0.00000000 0.00000000 0.00000000 0.10129100 -0.05805460 0.00000000 259 | H -0.81567701 0.38035644 0.00000000 -0.04389760 0.05433710 0.00000000 260 | H 0.90630779 0.42261826 0.00000000 -0.05739350 0.00371750 0.00000000 261 | 3 262 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8999999999999998 OH2=0.9999999999999999 HOH=140.0 dipole="0.03646450394968548 0.249208154161042 0.0" energy=0.0282637582 pbc="F F F" 263 | O 0.00000000 0.00000000 0.00000000 0.10564800 -0.06438920 0.00000000 264 | H -0.84572336 0.30781813 0.00000000 -0.04352690 0.05329350 0.00000000 265 | H 0.93969262 0.34202014 0.00000000 -0.06212090 0.01109570 0.00000000 266 | 3 267 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.9 OH2=1.0 HOH=150.0 dipole="0.04286011220601044 0.1964519536591362 0.0" energy=0.0387121079 pbc="F F F" 268 | O 0.00000000 0.00000000 0.00000000 0.10949600 -0.06193670 0.00000000 269 | H -0.86933324 0.23293714 0.00000000 -0.04481060 0.04740810 0.00000000 270 | H 0.96592583 0.25881905 0.00000000 -0.06468560 0.01452860 0.00000000 271 | 3 272 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.8999999999999998 OH2=0.9999999999999999 HOH=160.0 dipole="0.04900402886558741 0.13649237523418373 0.0" energy=0.0479963258 pbc="F F F" 273 | O 0.00000000 0.00000000 0.00000000 0.11271700 -0.04937750 0.00000000 274 | H -0.88632698 0.15628336 0.00000000 -0.04672550 0.03601510 0.00000000 275 | H 0.98480775 0.17364818 0.00000000 -0.06599190 0.01336240 0.00000000 276 | 3 277 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.9500000000000001 OH2=0.9500000000000001 HOH=60.0 dipole="0.0 0.4947165974986304 0.0" energy=0.0625030657 pbc="F F F" 278 | O 0.00000000 0.00000000 0.00000000 0.00000000 0.00694243 0.00000000 279 | H -0.47500000 0.82272413 0.00000000 -0.11516200 -0.00347122 0.00000000 280 | H 0.47500000 0.82272413 0.00000000 0.11516200 -0.00347122 0.00000000 281 | 3 282 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.95 OH2=0.95 HOH=70.0 dipole="-2.7755575615628914e-17 0.4754596852408035 0.0" energy=0.0357400746 pbc="F F F" 283 | O 0.00000000 0.00000000 0.00000000 -0.00000000 0.01852210 0.00000000 284 | H -0.54489761 0.77819444 0.00000000 -0.08009520 -0.00926105 0.00000000 285 | H 0.54489761 0.77819444 0.00000000 0.08009520 -0.00926105 0.00000000 286 | 3 287 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.95 OH2=0.95 HOH=80.0 dipole="-2.7755575615628914e-17 0.4530493528824643 0.0" energy=0.017372091 pbc="F F F" 288 | O 0.00000000 0.00000000 0.00000000 -0.00000000 0.01949020 0.00000000 289 | H -0.61064823 0.72774222 0.00000000 -0.05307760 -0.00974509 0.00000000 290 | H 0.61064823 0.72774222 0.00000000 0.05307760 -0.00974509 0.00000000 291 | 3 292 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.95 OH2=0.95 HOH=90.0 dipole="0.0 0.4282123479196961 0.0" energy=0.00598532131 pbc="F F F" 293 | O 0.00000000 0.00000000 0.00000000 0.00000000 0.01188030 0.00000000 294 | H -0.67175144 0.67175144 0.00000000 -0.03104720 -0.00594013 0.00000000 295 | H 0.67175144 0.67175144 0.00000000 0.03104720 -0.00594013 0.00000000 296 | 3 297 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.9500000000000001 OH2=0.9500000000000001 HOH=100.0 dipole="0.0 0.40078026491080465 0.0" energy=0.000709664591 pbc="F F F" 298 | O 0.00000000 0.00000000 0.00000000 0.00000000 -0.00177867 0.00000000 299 | H -0.72774222 0.61064823 0.00000000 -0.01336780 0.00088934 0.00000000 300 | H 0.72774222 0.61064823 0.00000000 0.01336780 0.00088934 0.00000000 301 | 3 302 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.95 OH2=0.95 HOH=110.0 dipole="2.0539125955565396e-15 0.36997841064090276 0.0" energy=0.000751703278 pbc="F F F" 303 | O 0.00000000 0.00000000 0.00000000 0.00000000 -0.01868490 0.00000000 304 | H -0.77819444 0.54489761 0.00000000 0.00009938 0.00934246 0.00000000 305 | H 0.77819444 0.54489761 0.00000000 -0.00009938 0.00934246 0.00000000 306 | 3 307 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.95 OH2=0.95 HOH=120.0 dipole="2.275957200481571e-15 0.33491168234727486 0.0" energy=0.0052205685 pbc="F F F" 308 | O 0.00000000 0.00000000 0.00000000 0.00000000 -0.03572770 0.00000000 309 | H -0.82272413 0.47500000 0.00000000 0.00951710 0.01786390 0.00000000 310 | H 0.82272413 0.47500000 0.00000000 -0.00951710 0.01786390 0.00000000 311 | 3 312 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.95 OH2=0.95 HOH=130.0 dipole="0.0 0.2947752163006798 0.0" energy=0.0130456657 pbc="F F F" 313 | O 0.00000000 0.00000000 0.00000000 0.00000000 -0.04970940 0.00000000 314 | H -0.86099240 0.40148735 0.00000000 0.01531900 0.02485470 0.00000000 315 | H 0.86099240 0.40148735 0.00000000 -0.01531900 0.02485470 0.00000000 316 | 3 317 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.95 OH2=0.95 HOH=140.0 dipole="0.0 0.24874890879601322 0.0" energy=0.0229344001 pbc="F F F" 318 | O 0.00000000 0.00000000 0.00000000 0.00000000 -0.05752700 0.00000000 319 | H -0.89270799 0.32491914 0.00000000 0.01822250 0.02876350 0.00000000 320 | H 0.89270799 0.32491914 0.00000000 -0.01822250 0.02876350 0.00000000 321 | 3 322 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.95 OH2=0.95 HOH=150.0 dipole="0.0 0.19598992886017427 0.0" energy=0.033355999 pbc="F F F" 323 | O 0.00000000 0.00000000 0.00000000 0.00000000 -0.05662730 0.00000000 324 | H -0.91762953 0.24587809 0.00000000 0.01913370 0.02831370 0.00000000 325 | H 0.91762953 0.24587809 0.00000000 -0.01913370 0.02831370 0.00000000 326 | 3 327 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.95 OH2=0.95 HOH=160.0 dipole="0.0 0.13610322181902818 0.0" energy=0.0426087577 pbc="F F F" 328 | O 0.00000000 0.00000000 0.00000000 0.00000000 -0.04571570 0.00000000 329 | H -0.93556737 0.16496577 0.00000000 0.01902030 0.02285790 0.00000000 330 | H 0.93556737 0.16496577 0.00000000 -0.01902030 0.02285790 0.00000000 331 | 3 332 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.0 OH2=0.8999999999999999 HOH=60.0 dipole="0.0003937352691535112 0.4948774551724576 0.0" energy=0.0672868645 pbc="F F F" 333 | O 0.00000000 0.00000000 0.00000000 -0.06031630 -0.00900929 0.00000000 334 | H -0.50000000 0.86602540 0.00000000 -0.08900340 -0.03710500 0.00000000 335 | H 0.45000000 0.77942286 0.00000000 0.14932000 0.04611430 0.00000000 336 | 3 337 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.9999999999999999 OH2=0.9 HOH=70.0 dipole="-0.002401232391799596 0.4755084035845438 0.0" energy=0.0407049042 pbc="F F F" 338 | O 0.00000000 0.00000000 0.00000000 -0.06691000 0.00328007 0.00000000 339 | H -0.57357644 0.81915204 0.00000000 -0.05168930 -0.04293250 0.00000000 340 | H 0.51621879 0.73723684 0.00000000 0.11859900 0.03965240 0.00000000 341 | 3 342 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.9999999999999999 OH2=0.8999999999999998 HOH=80.0 dipole="-0.0053978978162854685 0.45309906346666806 0.0" energy=0.0224474027 pbc="F F F" 343 | O 0.00000000 0.00000000 0.00000000 -0.07342350 0.00506677 0.00000000 344 | H -0.64278761 0.76604444 0.00000000 -0.02221130 -0.04245550 0.00000000 345 | H 0.57850885 0.68944000 0.00000000 0.09563470 0.03738870 0.00000000 346 | 3 347 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.0 OH2=0.8999999999999999 HOH=90.0 dipole="-0.009185900381559614 0.42833806888604287 0.0" energy=0.0111372495 pbc="F F F" 348 | O 0.00000000 0.00000000 0.00000000 -0.07970220 -0.00155446 0.00000000 349 | H -0.70710678 0.70710678 0.00000000 0.00228230 -0.03713750 0.00000000 350 | H 0.63639610 0.63639610 0.00000000 0.07741990 0.03869190 0.00000000 351 | 3 352 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.0 OH2=0.8999999999999999 HOH=100.0 dipole="-0.013917702068497517 0.40100260761933404 0.0" energy=0.00591972195 pbc="F F F" 353 | O 0.00000000 0.00000000 0.00000000 -0.08571100 -0.01408820 0.00000000 354 | H -0.76604444 0.64278761 0.00000000 0.02236800 -0.02838190 0.00000000 355 | H 0.68944000 0.57850885 0.00000000 0.06334300 0.04247010 0.00000000 356 | 3 357 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.0 OH2=0.9 HOH=110.0 dipole="-0.019257573551496487 0.37028210539416934 0.0" energy=0.006003279 pbc="F F F" 358 | O 0.00000000 0.00000000 0.00000000 -0.09133430 -0.02974520 0.00000000 359 | H -0.81915204 0.57357644 0.00000000 0.03809220 -0.01760750 0.00000000 360 | H 0.73723684 0.51621879 0.00000000 0.05324210 0.04735270 0.00000000 361 | 3 362 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.0 OH2=0.8999999999999999 HOH=120.0 dipole="-0.024794978718501892 0.33527700201648136 0.0" energy=0.0105005605 pbc="F F F" 363 | O 0.00000000 0.00000000 0.00000000 -0.09650630 -0.04546250 0.00000000 364 | H -0.86602540 0.50000000 0.00000000 0.04961470 -0.00636549 0.00000000 365 | H 0.77942286 0.45000000 0.00000000 0.04689170 0.05182800 0.00000000 366 | 3 367 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.0 OH2=0.8999999999999999 HOH=130.0 dipole="-0.030455422643601848 0.2951930920766932 0.0" energy=0.0183505426 pbc="F F F" 368 | O 0.00000000 0.00000000 0.00000000 -0.10129100 -0.05805460 0.00000000 369 | H -0.90630779 0.42261826 0.00000000 0.05739350 0.00371750 0.00000000 370 | H 0.81567701 0.38035644 0.00000000 0.04389760 0.05433710 0.00000000 371 | 3 372 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.9999999999999999 OH2=0.8999999999999998 HOH=140.0 dipole="-0.03646450394968548 0.249208154161042 0.0" energy=0.0282637582 pbc="F F F" 373 | O 0.00000000 0.00000000 0.00000000 -0.10564800 -0.06438920 0.00000000 374 | H -0.93969262 0.34202014 0.00000000 0.06212090 0.01109570 0.00000000 375 | H 0.84572336 0.30781813 0.00000000 0.04352690 0.05329350 0.00000000 376 | 3 377 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.0 OH2=0.9 HOH=150.0 dipole="-0.04286011220601044 0.1964519536591362 0.0" energy=0.0387121079 pbc="F F F" 378 | O 0.00000000 0.00000000 0.00000000 -0.10949600 -0.06193670 0.00000000 379 | H -0.96592583 0.25881905 0.00000000 0.06468560 0.01452860 0.00000000 380 | H 0.86933324 0.23293714 0.00000000 0.04481060 0.04740810 0.00000000 381 | 3 382 | Properties=species:S:1:pos:R:3:force:R:3 OH1=0.9999999999999999 OH2=0.8999999999999998 HOH=160.0 dipole="-0.04900402886558741 0.13649237523418373 0.0" energy=0.0479963258 pbc="F F F" 383 | O 0.00000000 0.00000000 0.00000000 -0.11271700 -0.04937750 0.00000000 384 | H -0.98480775 0.17364818 0.00000000 0.06599190 0.01336240 0.00000000 385 | H 0.88632698 0.15628336 0.00000000 0.04672550 0.03601510 0.00000000 386 | 3 387 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.05 OH2=0.85 HOH=60.0 dipole="0.0011945092381667466 0.49522678490248356 0.0" energy=0.0822324581 pbc="F F F" 388 | O 0.00000000 0.00000000 0.00000000 -0.12670000 -0.05861190 0.00000000 389 | H -0.52500000 0.90932667 0.00000000 -0.06841930 -0.05948020 0.00000000 390 | H 0.42500000 0.73612159 0.00000000 0.19512000 0.11809200 0.00000000 391 | 3 392 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.05 OH2=0.8499999999999999 HOH=70.0 dipole="-0.004616782143487763 0.47559497624789315 0.0" energy=0.0561769993 pbc="F F F" 393 | O 0.00000000 0.00000000 0.00000000 -0.14077400 -0.04410530 0.00000000 394 | H -0.60225526 0.86010965 0.00000000 -0.03050060 -0.06562520 0.00000000 395 | H 0.48753997 0.69627924 0.00000000 0.17127500 0.10973000 0.00000000 396 | 3 397 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.0499999999999998 OH2=0.8499999999999999 HOH=80.0 dipole="-0.01079994189434208 0.45322875521793404 0.0" energy=0.0382484117 pbc="F F F" 398 | O 0.00000000 0.00000000 0.00000000 -0.15466400 -0.03975860 0.00000000 399 | H -0.67492699 0.80434667 0.00000000 0.00022399 -0.06470080 0.00000000 400 | H 0.54636947 0.65113778 0.00000000 0.15444000 0.10445900 0.00000000 401 | 3 402 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.05 OH2=0.8499999999999999 HOH=90.0 dipole="-0.01846596107067494 0.4287088621002294 0.0" energy=0.0271662664 pbc="F F F" 403 | O 0.00000000 0.00000000 0.00000000 -0.16799900 -0.04327560 0.00000000 404 | H -0.74246212 0.74246212 0.00000000 0.02614900 -0.05854970 0.00000000 405 | H 0.60104076 0.60104076 0.00000000 0.14185000 0.10182500 0.00000000 406 | 3 407 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.05 OH2=0.8499999999999999 HOH=100.0 dipole="-0.02790150330479199 0.40166011764075565 0.0" energy=0.0221196187 pbc="F F F" 408 | O 0.00000000 0.00000000 0.00000000 -0.18068400 -0.05230020 0.00000000 409 | H -0.80434667 0.67492699 0.00000000 0.04772340 -0.04864420 0.00000000 410 | H 0.65113778 0.54636947 0.00000000 0.13296100 0.10094400 0.00000000 411 | 3 412 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.05 OH2=0.85 HOH=110.0 dipole="-0.03847218057546606 0.37117460791376033 0.0" energy=0.022325934 pbc="F F F" 413 | O 0.00000000 0.00000000 0.00000000 -0.19255400 -0.06407710 0.00000000 414 | H -0.86010965 0.60225526 0.00000000 0.06485770 -0.03643190 0.00000000 415 | H 0.69627924 0.48753997 0.00000000 0.12769600 0.10050900 0.00000000 416 | 3 417 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.05 OH2=0.8499999999999999 HOH=120.0 dipole="-0.04942390894669779 0.33634599795429776 0.0" energy=0.0269064412 pbc="F F F" 418 | O 0.00000000 0.00000000 0.00000000 -0.20343400 -0.07566040 0.00000000 419 | H -0.90932667 0.52500000 0.00000000 0.07774060 -0.02342120 0.00000000 420 | H 0.73612159 0.42500000 0.00000000 0.12569400 0.09908160 0.00000000 421 | 3 422 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.05 OH2=0.8499999999999999 HOH=130.0 dipole="-0.060666646468062524 0.2964146336322958 0.0" energy=0.0348276843 pbc="F F F" 423 | O 0.00000000 0.00000000 0.00000000 -0.21342900 -0.08392800 0.00000000 424 | H -0.95162318 0.44374917 0.00000000 0.08684190 -0.01123970 0.00000000 425 | H 0.77036162 0.35922552 0.00000000 0.12658800 0.09516770 0.00000000 426 | 3 427 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.05 OH2=0.8499999999999999 HOH=140.0 dipole="-0.07267582978691017 0.2505523868565357 0.0" energy=0.0448130272 pbc="F F F" 428 | O 0.00000000 0.00000000 0.00000000 -0.22252500 -0.08567000 0.00000000 429 | H -0.98667725 0.35912115 0.00000000 0.09284720 -0.00146461 0.00000000 430 | H 0.79873873 0.29071712 0.00000000 0.12967800 0.08713460 0.00000000 431 | 3 432 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.05 OH2=0.8499999999999999 HOH=150.0 dipole="-0.0855141400861616 0.19780692462960453 0.0" energy=0.0553419014 pbc="F F F" 433 | O 0.00000000 0.00000000 0.00000000 -0.23055100 -0.07839560 0.00000000 434 | H -1.01422212 0.27176000 0.00000000 0.09665630 0.00470887 0.00000000 435 | H 0.82103695 0.21999619 0.00000000 0.13389500 0.07368680 0.00000000 436 | 3 437 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.0499999999999998 OH2=0.8499999999999999 HOH=160.0 dipole="-0.09787113684610965 0.13763542278908422 0.0" energy=0.0647196465 pbc="F F F" 438 | O 0.00000000 0.00000000 0.00000000 -0.23721800 -0.06071670 0.00000000 439 | H -1.03404814 0.18233059 0.00000000 0.09908790 0.00661110 0.00000000 440 | H 0.83708659 0.14760095 0.00000000 0.13813000 0.05410560 0.00000000 441 | 3 442 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.7999999999999999 HOH=60.0 dipole="0.00273168034605914 0.4953882611863232 0.0" energy=0.109184375 pbc="F F F" 443 | O 0.00000000 0.00000000 0.00000000 -0.20596300 -0.14732600 0.00000000 444 | H -0.55000000 0.95262794 0.00000000 -0.05187040 -0.07398820 0.00000000 445 | H 0.40000000 0.69282032 0.00000000 0.25783400 0.22131400 0.00000000 446 | 3 447 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.7999999999999999 HOH=70.0 dipole="-0.006515153605963442 0.47555297874204644 0.0" energy=0.0839552247 pbc="F F F" 448 | O 0.00000000 0.00000000 0.00000000 -0.22936900 -0.12882300 0.00000000 449 | H -0.63093408 0.90106725 0.00000000 -0.01449810 -0.08041470 0.00000000 450 | H 0.45886115 0.65532164 0.00000000 0.24386700 0.20923700 0.00000000 451 | 3 452 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.7999999999999999 HOH=80.0 dipole="-0.01624249166786776 0.4533859089170378 0.0" energy=0.0665671583 pbc="F F F" 453 | O 0.00000000 0.00000000 0.00000000 -0.25245700 -0.11984900 0.00000000 454 | H -0.70706637 0.84264889 0.00000000 0.01656690 -0.07933530 0.00000000 455 | H 0.51423009 0.61283555 0.00000000 0.23589000 0.19918400 0.00000000 456 | 3 457 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.7999999999999999 HOH=90.0 dipole="-0.02795207344741793 0.429308668341006 0.0" energy=0.0558582522 pbc="F F F" 458 | O 0.00000000 0.00000000 0.00000000 -0.27449300 -0.11770900 0.00000000 459 | H -0.77781746 0.77781746 0.00000000 0.04311090 -0.07282110 0.00000000 460 | H 0.56568542 0.56568542 0.00000000 0.23138200 0.19053000 0.00000000 461 | 3 462 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.7999999999999999 HOH=100.0 dipole="-0.04202996940319928 0.4027269323867999 0.0" energy=0.0510833648 pbc="F F F" 463 | O 0.00000000 0.00000000 0.00000000 -0.29525300 -0.12042000 0.00000000 464 | H -0.84264889 0.70706637 0.00000000 0.06545000 -0.06228290 0.00000000 465 | H 0.61283555 0.51423009 0.00000000 0.22980300 0.18270200 0.00000000 466 | 3 467 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.8 HOH=110.0 dipole="-0.05761432082571835 0.3726035349177825 0.0" energy=0.0514876212 pbc="F F F" 468 | O 0.00000000 0.00000000 0.00000000 -0.31467300 -0.12527600 0.00000000 469 | H -0.90106725 0.63093408 0.00000000 0.08333840 -0.04923910 0.00000000 470 | H 0.65532164 0.45886115 0.00000000 0.23133500 0.17451600 0.00000000 471 | 3 472 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.7999999999999999 HOH=120.0 dipole="-0.07373573057143035 0.3380418084552105 0.0" energy=0.0562011491 pbc="F F F" 473 | O 0.00000000 0.00000000 0.00000000 -0.33242100 -0.12943600 0.00000000 474 | H -0.95262794 0.55000000 0.00000000 0.09699380 -0.03515250 0.00000000 475 | H 0.69282032 0.40000000 0.00000000 0.23542700 0.16458800 0.00000000 476 | 3 477 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.7999999999999998 HOH=130.0 dipole="-0.09040105764280626 0.29834789195485323 0.0" energy=0.0642316471 pbc="F F F" 478 | O 0.00000000 0.00000000 0.00000000 -0.34856500 -0.12996100 0.00000000 479 | H -0.99693857 0.46488009 0.00000000 0.10690200 -0.02158780 0.00000000 480 | H 0.72504623 0.33809461 0.00000000 0.24166300 0.15154900 0.00000000 481 | 3 482 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.7999999999999999 HOH=140.0 dipole="-0.10838164173410497 0.2526851311604315 0.0" energy=0.0743340864 pbc="F F F" 483 | O 0.00000000 0.00000000 0.00000000 -0.36323000 -0.12354800 0.00000000 484 | H -1.03366188 0.37622216 0.00000000 0.11377200 -0.01018340 0.00000000 485 | H 0.75175410 0.27361611 0.00000000 0.24945800 0.13373200 0.00000000 486 | 3 487 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.7999999999999999 HOH=150.0 dipole="-0.1277402824055136 0.19996498316987968 0.0" energy=0.0849995004 pbc="F F F" 488 | O 0.00000000 0.00000000 0.00000000 -0.37616000 -0.10767600 0.00000000 489 | H -1.06251841 0.28470095 0.00000000 0.11851500 -0.00211538 0.00000000 490 | H 0.77274066 0.20705524 0.00000000 0.25764500 0.10979100 0.00000000 491 | 3 492 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1 OH2=0.7999999999999999 HOH=160.0 dipole="-0.14643081820462805 0.1394616056696892 0.0" energy=0.0945324079 pbc="F F F" 493 | O 0.00000000 0.00000000 0.00000000 -0.38679000 -0.08085380 0.00000000 494 | H -1.08328853 0.19101300 0.00000000 0.12184700 0.00193495 0.00000000 495 | H 0.78784620 0.13891854 0.00000000 0.26494300 0.07891890 0.00000000 496 | 3 497 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.15 OH2=0.75 HOH=60.0 dipole="0.005186308193823236 0.4948103856705403 0.0" energy=0.151435676 pbc="F F F" 498 | O 0.00000000 0.00000000 0.00000000 -0.30650300 -0.28498700 0.00000000 499 | H -0.57500000 0.99592921 0.00000000 -0.03839690 -0.08306150 0.00000000 500 | H 0.37500000 0.64951905 0.00000000 0.34490000 0.36804800 0.00000000 501 | 3 502 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.15 OH2=0.75 HOH=70.0 dipole="-0.008069230004075278 0.47514538182353017 0.0" energy=0.127268861 pbc="F F F" 503 | O 0.00000000 0.00000000 0.00000000 -0.34224100 -0.26022800 0.00000000 504 | H -0.65961290 0.94202485 0.00000000 -0.00223546 -0.08954200 0.00000000 505 | H 0.43018233 0.61436403 0.00000000 0.34447600 0.34977000 0.00000000 506 | 3 507 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.15 OH2=0.75 HOH=80.0 dipole="-0.02182546331711549 0.45350250320165103 0.0" energy=0.110624 pbc="F F F" 508 | O 0.00000000 0.00000000 0.00000000 -0.37752000 -0.24397000 0.00000000 509 | H -0.73920575 0.88095111 0.00000000 0.02851930 -0.08844790 0.00000000 510 | H 0.48209071 0.57453333 0.00000000 0.34900100 0.33241800 0.00000000 511 | 3 512 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.15 OH2=0.75 HOH=90.0 dipole="-0.03779327615820555 0.43012142136723236 0.0" energy=0.10042159 pbc="F F F" 513 | O 0.00000000 0.00000000 0.00000000 -0.41097800 -0.23282200 0.00000000 514 | H -0.81317280 0.81317280 0.00000000 0.05501170 -0.08190630 0.00000000 515 | H 0.53033009 0.53033009 0.00000000 0.35596700 0.31472800 0.00000000 516 | 3 517 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.15 OH2=0.7500000000000001 HOH=100.0 dipole="-0.056410103467667866 0.40416948452045454 0.0" energy=0.0959957866 pbc="F F F" 518 | O 0.00000000 0.00000000 0.00000000 -0.44208900 -0.22564300 0.00000000 519 | H -0.88095111 0.73920575 0.00000000 0.07752480 -0.07105560 0.00000000 520 | H 0.57453333 0.48209071 0.00000000 0.36456400 0.29669900 0.00000000 521 | 3 522 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.15 OH2=0.75 HOH=110.0 dipole="-0.0766862709279611 0.37449317942870786 0.0" energy=0.096661104 pbc="F F F" 523 | O 0.00000000 0.00000000 0.00000000 -0.47117400 -0.21981600 0.00000000 524 | H -0.94202485 0.65961290 0.00000000 0.09566070 -0.05756360 0.00000000 525 | H 0.61436403 0.43018233 0.00000000 0.37551400 0.27738000 0.00000000 526 | 3 527 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.15 OH2=0.7500000000000001 HOH=120.0 dipole="-0.09761553510439405 0.34025008350237074 0.0" energy=0.10155196 pbc="F F F" 528 | O 0.00000000 0.00000000 0.00000000 -0.49773800 -0.21242500 0.00000000 529 | H -0.99592921 0.57500000 0.00000000 0.10962300 -0.04290780 0.00000000 530 | H 0.64951905 0.37500000 0.00000000 0.38811500 0.25533300 0.00000000 531 | 3 532 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.15 OH2=0.7499999999999999 HOH=130.0 dipole="-0.11945728236953518 0.3008541279325209 0.0" energy=0.109720707 pbc="F F F" 533 | O 0.00000000 0.00000000 0.00000000 -0.52165200 -0.20092600 0.00000000 534 | H -1.04225396 0.48601100 0.00000000 0.11994000 -0.02848140 0.00000000 535 | H 0.67973084 0.31696370 0.00000000 0.40171300 0.22940800 0.00000000 536 | 3 537 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.15 OH2=0.7499999999999999 HOH=140.0 dipole="-0.1433419488158451 0.25545929122263744 0.0" energy=0.119983656 pbc="F F F" 538 | O 0.00000000 0.00000000 0.00000000 -0.54328600 -0.18197200 0.00000000 539 | H -1.08064651 0.39332316 0.00000000 0.12736900 -0.01598400 0.00000000 540 | H 0.70476947 0.25651511 0.00000000 0.41591700 0.19795600 0.00000000 541 | 3 542 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.15 OH2=0.7500000000000001 HOH=150.0 dipole="-0.1692990122091927 0.202787875081272 0.0" energy=0.130848194 pbc="F F F" 543 | O 0.00000000 0.00000000 0.00000000 -0.56233400 -0.15281800 0.00000000 544 | H -1.11081470 0.29764190 0.00000000 0.13280600 -0.00664625 0.00000000 545 | H 0.72444437 0.19411428 0.00000000 0.42952700 0.15946500 0.00000000 546 | 3 547 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1499999999999997 OH2=0.7499999999999999 HOH=160.0 dipole="-0.19446211124332402 0.14186130827774734 0.0" energy=0.140601894 pbc="F F F" 548 | O 0.00000000 0.00000000 0.00000000 -0.57783400 -0.11184000 0.00000000 549 | H -1.13252892 0.19969540 0.00000000 0.13687500 -0.00115256 0.00000000 550 | H 0.73860581 0.13023613 0.00000000 0.44095900 0.11299200 0.00000000 551 | 3 552 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.2000000000000002 OH2=0.7 HOH=60.0 dipole="0.008533532804663818 0.49287235586343126 0.0" energy=0.214096502 pbc="F F F" 553 | O 0.00000000 0.00000000 0.00000000 -0.43933300 -0.48691900 0.00000000 554 | H -0.60000000 1.03923048 0.00000000 -0.02733870 -0.08849680 0.00000000 555 | H 0.35000000 0.60621778 0.00000000 0.46667200 0.57541600 0.00000000 556 | 3 557 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.2 OH2=0.7 HOH=70.0 dipole="-0.009399308427501668 0.47412247504905947 0.0" energy=0.191160388 pbc="F F F" 558 | O 0.00000000 0.00000000 0.00000000 -0.49188300 -0.45292000 0.00000000 559 | H -0.68829172 0.98298245 0.00000000 0.00738253 -0.09471830 0.00000000 560 | H 0.40150351 0.57340643 0.00000000 0.48450000 0.54763800 0.00000000 561 | 3 562 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.2 OH2=0.7 HOH=80.0 dipole="-0.027742324747334957 0.45352471833032393 0.0" energy=0.175453858 pbc="F F F" 563 | O 0.00000000 0.00000000 0.00000000 -0.54387700 -0.42579400 0.00000000 564 | H -0.77134513 0.91925333 0.00000000 0.03739180 -0.09365390 0.00000000 565 | H 0.44995133 0.53623111 0.00000000 0.50648600 0.51944800 0.00000000 566 | 3 567 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.2 OH2=0.7 HOH=90.0 dipole="-0.048198580799297897 0.4311488793660845 0.0" energy=0.165872172 pbc="F F F" 568 | O 0.00000000 0.00000000 0.00000000 -0.59291800 -0.40101900 0.00000000 569 | H -0.84852814 0.84852814 0.00000000 0.06325110 -0.08734470 0.00000000 570 | H 0.49497475 0.49497475 0.00000000 0.52966700 0.48836400 0.00000000 571 | 3 572 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.2 OH2=0.7 HOH=100.0 dipole="-0.07120005174996213 0.4059627759534062 0.0" energy=0.161834087 pbc="F F F" 573 | O 0.00000000 0.00000000 0.00000000 -0.63781200 -0.37916200 0.00000000 574 | H -0.91925333 0.77134513 0.00000000 0.08545150 -0.07635200 0.00000000 575 | H 0.53623111 0.44995133 0.00000000 0.55236000 0.45551400 0.00000000 576 | 3 577 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.2 OH2=0.7 HOH=110.0 dipole="-0.0957495013276945 0.3767634881140762 0.0" energy=0.162803229 pbc="F F F" 578 | O 0.00000000 0.00000000 0.00000000 -0.67971300 -0.35777800 0.00000000 579 | H -0.98298245 0.68829172 0.00000000 0.10346400 -0.06259800 0.00000000 580 | H 0.57340643 0.40150351 0.00000000 0.57624900 0.42037600 0.00000000 581 | 3 582 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.2 OH2=0.7 HOH=120.0 dipole="-0.1210173514030011 0.3428406990576677 0.0" energy=0.167912248 pbc="F F F" 583 | O 0.00000000 0.00000000 0.00000000 -0.71808400 -0.33345400 0.00000000 584 | H -1.03923048 0.60000000 0.00000000 0.11737400 -0.04772400 0.00000000 585 | H 0.60621778 0.35000000 0.00000000 0.60071000 0.38117700 0.00000000 586 | 3 587 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.1999999999999997 OH2=0.7 HOH=130.0 dipole="-0.14769991484559092 0.3037703386527164 0.0" energy=0.176242915 pbc="F F F" 588 | O 0.00000000 0.00000000 0.00000000 -0.75230800 -0.30430900 0.00000000 589 | H -1.08756934 0.50714191 0.00000000 0.12778800 -0.03281180 0.00000000 590 | H 0.63441545 0.29583278 0.00000000 0.62452000 0.33712100 0.00000000 591 | 3 592 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.2 OH2=0.7 HOH=140.0 dipole="-0.17736049800615533 0.2586981674374067 0.0" energy=0.186710055 pbc="F F F" 593 | O 0.00000000 0.00000000 0.00000000 -0.78302900 -0.26710900 0.00000000 594 | H -1.12763114 0.41042417 0.00000000 0.13554100 -0.01957350 0.00000000 595 | H 0.65778483 0.23941410 0.00000000 0.64748800 0.28668200 0.00000000 596 | 3 597 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.2000000000000002 OH2=0.7 HOH=150.0 dipole="-0.20995665775583566 0.20610657935125068 0.0" energy=0.197845976 pbc="F F F" 598 | O 0.00000000 0.00000000 0.00000000 -0.80999000 -0.21857700 0.00000000 599 | H -1.15911099 0.31058285 0.00000000 0.14146700 -0.00940770 0.00000000 600 | H 0.67614808 0.18117333 0.00000000 0.66852300 0.22798400 0.00000000 601 | 3 602 | Properties=species:S:1:pos:R:3:force:R:3 OH1=1.2 OH2=0.7 HOH=160.0 dipole="-0.24170777548176187 0.14469878398478286 0.0" energy=0.207894757 pbc="F F F" 603 | O 0.00000000 0.00000000 0.00000000 -0.83172100 -0.15689400 0.00000000 604 | H -1.18176930 0.20837781 0.00000000 0.14613100 -0.00300852 0.00000000 605 | H 0.68936543 0.12155372 0.00000000 0.68559000 0.15990200 0.00000000 606 | -------------------------------------------------------------------------------- /notebooks/figures/appmode_button.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ceriottm/aml-intro/0d14948f6cfea81076d92155a9aba649ac03b884/notebooks/figures/appmode_button.png -------------------------------------------------------------------------------- /notebooks/figures/chemiscopeinfo_button.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ceriottm/aml-intro/0d14948f6cfea81076d92155a9aba649ac03b884/notebooks/figures/chemiscopeinfo_button.png -------------------------------------------------------------------------------- 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https://raw.githubusercontent.com/ceriottm/aml-intro/0d14948f6cfea81076d92155a9aba649ac03b884/notebooks/figures/selected-env.jpg -------------------------------------------------------------------------------- /notebooks/rotutils.py: -------------------------------------------------------------------------------- 1 | import wigners 2 | import numpy as np 3 | from scipy.spatial.transform import Rotation 4 | from spherical import wigner_D 5 | import quaternionic 6 | import wigners 7 | 8 | def _real2complex(L): 9 | """ 10 | Computes a matrix that can be used to convert from real to complex-valued 11 | spherical harmonics(coefficients) of order L. 12 | 13 | It's meant to be applied to the left, ``real2complex @ [-L..L]``. 14 | """ 15 | result = np.zeros((2 * L + 1, 2 * L + 1), dtype=np.complex128) 16 | 17 | I_SQRT_2 = 1.0 / np.sqrt(2) 18 | 19 | for m in range(-L, L + 1): 20 | if m < 0: 21 | result[L - m, L + m] = I_SQRT_2 * 1j * (-1) ** m 22 | result[L + m, L + m] = -I_SQRT_2 * 1j 23 | 24 | if m == 0: 25 | result[L, L] = 1.0 26 | 27 | if m > 0: 28 | result[L + m, L + m] = I_SQRT_2 * (-1) ** m 29 | result[L - m, L + m] = I_SQRT_2 30 | 31 | return result 32 | 33 | def rotation_matrix(alpha, beta, gamma): 34 | """A Cartesian rotation matrix in the appropriate convention 35 | (ZYZ, implicit rotations) to be consistent with the common Wigner D definition. 36 | (alpha, beta, gamma) are Euler angles (radians).""" 37 | return Rotation.from_euler("ZYZ", [alpha, beta, gamma]).as_matrix() 38 | 39 | def wigner_d_real(l, alpha, beta, gamma): 40 | """Computes a real-valued Wigner D matrix 41 | D^l_{mm'}(alpha, beta, gamma) 42 | (alpha, beta, gamma) are Euler angles (radians, ZYZ convention) and l the irrep. 43 | Rotates real spherical harmonics by application from the left. 44 | """ 45 | 46 | R_euler = quaternionic.array.from_euler_angles(alpha, beta, gamma) 47 | wD = wigner_D(R_euler,0,l)[((4*l*l-1)*l)//3:].reshape(2*l+1,-1).conj() 48 | r2c = _real2complex(l) 49 | 50 | return np.real(np.conjugate(r2c.T@wD)@r2c) 51 | 52 | def xyz_to_spherical(data, axes=()): 53 | """ 54 | Converts a vector (or a list of outer products of vectors) from 55 | Cartesian to l=1 spherical form. Given the definition of real 56 | spherical harmonics, this is just mapping (y, z, x) -> (-1,0,1) 57 | 58 | Automatically detects which directions should be converted 59 | 60 | data: array 61 | An array containing the data that must be converted 62 | 63 | axes: array_like 64 | A list of the dimensions that should be converted. If 65 | empty, selects all dimensions with size 3. For instance, 66 | a list of polarizabilities (ntrain, 3, 3) will convert 67 | dimensions 1 and 2. 68 | 69 | Returns: 70 | The array in spherical (l=1) form 71 | """ 72 | shape = data.shape 73 | rdata = data 74 | # automatically detect the xyz dimensions 75 | if len(axes) == 0: 76 | axes = np.where(np.asarray(shape) == 3)[0] 77 | return np.roll(data, -1, axis=axes) 78 | 79 | 80 | def spherical_to_xyz(data, axes=()): 81 | """ 82 | The inverse operation of xyz_to_spherical. Arguments have the 83 | same meaning, only it goes from l=1 to (x,y,z). 84 | """ 85 | shape = data.shape 86 | rdata = data 87 | # automatically detect the l=1 dimensions 88 | if len(axes) == 0: 89 | axes = np.where(np.asarray(shape) == 3)[0] 90 | return np.roll(data, 1, axis=axes) 91 | 92 | class ClebschGordanReal: 93 | def __init__(self, l_max): 94 | self._l_max = l_max 95 | self._cg = {} 96 | 97 | # real-to-complex and complex-to-real transformations as matrices 98 | r2c = {} 99 | c2r = {} 100 | for L in range(0, self._l_max + 1): 101 | r2c[L] = _real2complex(L) 102 | c2r[L] = np.conjugate(r2c[L]).T 103 | 104 | for l1 in range(self._l_max + 1): 105 | for l2 in range(self._l_max + 1): 106 | for L in range( 107 | max(l1, l2) - min(l1, l2), min(self._l_max, (l1 + l2)) + 1 108 | ): 109 | complex_cg = _complex_clebsch_gordan_matrix(l1, l2, L) 110 | 111 | real_cg = (r2c[l1].T @ complex_cg.reshape(2 * l1 + 1, -1)).reshape( 112 | complex_cg.shape 113 | ) 114 | 115 | real_cg = real_cg.swapaxes(0, 1) 116 | real_cg = (r2c[l2].T @ real_cg.reshape(2 * l2 + 1, -1)).reshape( 117 | real_cg.shape 118 | ) 119 | real_cg = real_cg.swapaxes(0, 1) 120 | 121 | real_cg = real_cg @ c2r[L].T 122 | 123 | if (l1 + l2 + L) % 2 == 0: 124 | rcg = np.real(real_cg) 125 | else: 126 | rcg = np.imag(real_cg) 127 | 128 | new_cg = [] 129 | for M in range(2 * L + 1): 130 | cg_nonzero = np.where(np.abs(rcg[:,:,M])>1e-15) 131 | cg_M = np.zeros( len(cg_nonzero[0]), 132 | dtype=[('m1','>i4'), ('m2','>i4'), ( 'cg', '>f8')] ) 133 | cg_M["m1"] = cg_nonzero[0] 134 | cg_M["m2"] = cg_nonzero[1] 135 | cg_M["cg"] = rcg[cg_nonzero[0], cg_nonzero[1], M] 136 | new_cg.append(cg_M) 137 | 138 | self._cg[(l1, l2, L)] = new_cg 139 | 140 | def combine(self, rho1, rho2, L): 141 | # automatically infer l1 and l2 from the size of the coefficients vectors 142 | l1 = (rho1.shape[1] - 1) // 2 143 | l2 = (rho2.shape[1] - 1) // 2 144 | if L > self._l_max or l1 > self._l_max or l2 > self._l_max: 145 | raise ValueError("Requested CG entry has not been precomputed") 146 | 147 | n_items = rho1.shape[0] 148 | n_features = rho1.shape[2] 149 | if rho1.shape[0] != rho2.shape[0] or rho1.shape[2] != rho2.shape[2]: 150 | raise IndexError("Cannot combine differently-shaped feature blocks") 151 | 152 | rho = np.zeros((n_items, 2 * L + 1, n_features)) 153 | if (l1, l2, L) in self._cg: 154 | for M in range(2 * L + 1): 155 | for m1, m2, cg in self._cg[(l1, l2, L)][M]: 156 | rho[:, M] += rho1[:, m1, :] * rho2[:, m2, :] * cg 157 | 158 | return rho 159 | 160 | def combine_einsum(self, rho1, rho2, L, combination_string): 161 | # automatically infer l1 and l2 from the size of the coefficients vectors 162 | l1 = (rho1.shape[1] - 1) // 2 163 | l2 = (rho2.shape[1] - 1) // 2 164 | if L > self._l_max or l1 > self._l_max or l2 > self._l_max: 165 | raise ValueError("Requested CG entry ", (l1, l2, L), " has not been precomputed") 166 | 167 | n_items = rho1.shape[0] 168 | if rho1.shape[0] != rho2.shape[0]: 169 | raise IndexError( 170 | "Cannot combine feature blocks with different number of items" 171 | ) 172 | 173 | # infers the shape of the output using the einsum internals 174 | features = np.einsum(combination_string, rho1[:, 0, ...], rho2[:, 0, ...]).shape 175 | rho = np.zeros((n_items, 2 * L + 1) + features[1:]) 176 | 177 | if (l1, l2, L) in self._cg: 178 | for M in range(2 * L + 1): 179 | for m1, m2, cg in self._cg[(l1, l2, L)][M]: 180 | rho[:, M, ...] += np.einsum( 181 | combination_string, rho1[:, m1, ...], rho2[:, m2, ...] * cg 182 | ) 183 | 184 | return rho 185 | 186 | def couple(self, decoupled, iterate=0): 187 | """ 188 | Goes from an uncoupled product basis to a coupled basis. 189 | A (2l1+1)x(2l2+1) matrix transforming like the outer product of 190 | Y^m1_l1 Y^m2_l2 can be rewritten as a list of coupled vectors, 191 | each transforming like a Y^L irrep. 192 | 193 | The process can be iterated: a D dimensional array that is the product 194 | of D Y^m_l can be turned into a set of multiple terms transforming as 195 | a single Y^M_L. 196 | 197 | decoupled: array or dict 198 | (...)x(2l1+1)x(2l2+1) array containing coefficients that 199 | transform like products of Y^l1 and Y^l2 harmonics. can also 200 | be called on a array of higher dimensionality, in which case 201 | the result will contain matrices of entries. 202 | If the further index also correspond to spherical harmonics, 203 | the process can be iterated, and couple() can be called onto 204 | its output, in which case the decoupling is applied to each 205 | entry. 206 | 207 | iterate: int 208 | calls couple iteratively the given number of times. equivalent to 209 | couple(couple(... couple(decoupled))) 210 | 211 | Returns: 212 | -------- 213 | A dictionary tracking the nature of the coupled objects. When called one 214 | time, it returns a dictionary containing (l1, l2) [the coefficients of the 215 | parent Ylm] which in turns is a dictionary of coupled terms, in the form 216 | L:(...)x(2L+1)x(...) array. When called multiple times, it applies the 217 | coupling to each term, and keeps track of the additional l terms, so that 218 | e.g. when called with iterate=1 the return dictionary contains terms of 219 | the form 220 | (l3,l4,l1,l2) : { L: array } 221 | 222 | 223 | Note that this coupling scheme is different from the NICE-coupling where 224 | angular momenta are coupled from left to right as (((l1 l2) l3) l4)... ) 225 | Thus results may differ when combining more than two angular channels. 226 | """ 227 | 228 | coupled = {} 229 | 230 | # when called on a matrix, turns it into a dict form to which we can 231 | # apply the generic algorithm 232 | if not isinstance(decoupled, dict): 233 | l2 = (decoupled.shape[-1] - 1) // 2 234 | decoupled = {(): {l2: decoupled}} 235 | 236 | # runs over the tuple of (partly) decoupled terms 237 | for ltuple, lcomponents in decoupled.items(): 238 | # each is a list of L terms 239 | for lc in lcomponents.keys(): 240 | 241 | # this is the actual matrix-valued coupled term, 242 | # of shape (..., 2l1+1, 2l2+1), transforming as Y^m1_l1 Y^m2_l2 243 | dec_term = lcomponents[lc] 244 | l1 = (dec_term.shape[-2] - 1) // 2 245 | l2 = (dec_term.shape[-1] - 1) // 2 246 | 247 | # there is a certain redundance: the L value is also the last entry 248 | # in ltuple 249 | if lc != l2: 250 | raise ValueError( 251 | "Inconsistent shape for coupled angular momentum block." 252 | ) 253 | 254 | # in the new coupled term, prepend (l1,l2) to the existing label 255 | coupled[(l1, l2) + ltuple] = {} 256 | for L in range( 257 | max(l1, l2) - min(l1, l2), min(self._l_max, (l1 + l2)) + 1 258 | ): 259 | Lterm = np.zeros(shape=dec_term.shape[:-2] + (2 * L + 1,)) 260 | for M in range(2 * L + 1): 261 | for m1, m2, cg in self._cg[(l1, l2, L)][M]: 262 | Lterm[..., M] += dec_term[..., m1, m2] * cg 263 | coupled[(l1, l2) + ltuple][L] = Lterm 264 | 265 | # repeat if required 266 | if iterate > 0: 267 | coupled = self.couple(coupled, iterate - 1) 268 | return coupled 269 | 270 | def decouple(self, coupled, iterate=0): 271 | """ 272 | Undoes the transformation enacted by couple. 273 | """ 274 | 275 | decoupled = {} 276 | # applies the decoupling to each entry in the dictionary 277 | for ltuple, lcomponents in coupled.items(): 278 | 279 | # the initial pair in the key indicates the decoupled terms that generated 280 | # the L entries 281 | l1, l2 = ltuple[:2] 282 | 283 | # shape of the coupled matrix (last entry is the 2L+1 M terms) 284 | shape = next(iter(lcomponents.values())).shape[:-1] 285 | 286 | dec_term = np.zeros( 287 | shape 288 | + ( 289 | 2 * l1 + 1, 290 | 2 * l2 + 1, 291 | ) 292 | ) 293 | for L in range(max(l1, l2) - min(l1, l2), min(self._l_max, (l1 + l2)) + 1): 294 | # supports missing L components, e.g. if they are zero because of symmetry 295 | if not L in lcomponents: 296 | continue 297 | for M in range(2 * L + 1): 298 | for m1, m2, cg in self._cg[(l1, l2, L)][M]: 299 | dec_term[..., m1, m2] += cg * lcomponents[L][..., M] 300 | # stores the result with a key that drops the l's we have just decoupled 301 | if not ltuple[2:] in decoupled: 302 | decoupled[ltuple[2:]] = {} 303 | decoupled[ltuple[2:]][l2] = dec_term 304 | 305 | # rinse, repeat 306 | if iterate > 0: 307 | decoupled = self.decouple(decoupled, iterate - 1) 308 | 309 | # if we got a fully decoupled state, just return an array 310 | if ltuple[2:] == (): 311 | decoupled = next(iter(decoupled[()].values())) 312 | return decoupled 313 | 314 | def _complex_clebsch_gordan_matrix(l1, l2, L): 315 | if np.abs(l1 - l2) > L or np.abs(l1 + l2) < L: 316 | return np.zeros((2 * l1 + 1, 2 * l2 + 1, 2 * L + 1), dtype=np.double) 317 | else: 318 | return wigners.clebsch_gordan_array(l1, l2, L) 319 | 320 | # we need Clebsch-Gordan coefficients to transform the Cartesian tensor into an irreducible form 321 | cg2 = ClebschGordanReal(l_max=2) 322 | # xyz_to_spherical transforms Cartesian coordinates into a form consistent 323 | # with the definition of l=1 real spherical harmonics we use 324 | # utilities to compute the (3,3)<->(9) block transformation 325 | def six2cart(a): 326 | return np.array([[a[0],a[3],a[4]], [a[3],a[1],a[5]], [a[4],a[5],a[2]]]) 327 | def cart2sph(a): 328 | coupled = cg2.couple(xyz_to_spherical(a))[(1,1)] 329 | return np.concatenate([coupled[0], coupled[1], coupled[2]]) 330 | def sph2cart(a): 331 | coupled={(1,1): {0: a[:1], 1:a[1:4], 2:a[4:9]}} 332 | decoupled = cg2.decouple(coupled) 333 | print(decoupled) 334 | return spherical_to_xyz(decoupled) 335 | -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | scipy 2 | matplotlib 3 | ipympl 4 | chemiscope 5 | scikit-learn 6 | ase 7 | tqdm 8 | scwidgets 9 | metatensor 10 | featomic 11 | sphericart 12 | spherical 13 | scipy 14 | jupyterlab_hide_code 15 | markdown 16 | -------------------------------------------------------------------------------- /slides/lecture-0.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ceriottm/aml-intro/0d14948f6cfea81076d92155a9aba649ac03b884/slides/lecture-0.pdf -------------------------------------------------------------------------------- /slides/lecture-1.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ceriottm/aml-intro/0d14948f6cfea81076d92155a9aba649ac03b884/slides/lecture-1.pdf -------------------------------------------------------------------------------- /slides/lecture-2.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ceriottm/aml-intro/0d14948f6cfea81076d92155a9aba649ac03b884/slides/lecture-2.pdf -------------------------------------------------------------------------------- /slides/lecture-3.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ceriottm/aml-intro/0d14948f6cfea81076d92155a9aba649ac03b884/slides/lecture-3.pdf --------------------------------------------------------------------------------