├── .gitattributes ├── .gitignore ├── COF ├── DAAQ_TFP_COF │ ├── AA_stacking │ │ ├── ML_AB │ │ └── ML_FF │ └── AB_stacking │ │ ├── ML_AB │ │ └── ML_FF ├── README.md └── Tp_Azo_COF │ ├── AA_stacking │ ├── ML_AB │ └── ML_FF │ └── AB_stacking │ ├── ML_AB │ └── ML_FF ├── LICENSE ├── Li3N ├── ML_ABN ├── ML_FF └── README.md └── README.md /.gitattributes: -------------------------------------------------------------------------------- 1 | ML_AB filter=lfs diff=lfs merge=lfs -text 2 | ML_FF filter=lfs diff=lfs merge=lfs -text 3 | ML_ABN filter=lfs diff=lfs merge=lfs -text 4 | -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | 2 | .DS_Store 3 | -------------------------------------------------------------------------------- /COF/DAAQ_TFP_COF/AA_stacking/ML_AB: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:a15125ac887218bf40e957d80c3a44f59ea34b212f02d532fed7e59f371e3acd 3 | size 27995603 4 | -------------------------------------------------------------------------------- /COF/DAAQ_TFP_COF/AA_stacking/ML_FF: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:df71d47d17ae5cb702647ec02511d72e9afabc1b66b3dd9c7aa4575a43e11174 3 | size 264017200 4 | -------------------------------------------------------------------------------- /COF/DAAQ_TFP_COF/AB_stacking/ML_AB: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:229b3fb4176c70ec642ae0bd808671ae2ec70272d9de46b6612dfbbe45786f9b 3 | size 39815527 4 | -------------------------------------------------------------------------------- /COF/DAAQ_TFP_COF/AB_stacking/ML_FF: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:07fea69ac15f7cf70eb2cfc8c5e08562c6a0b67bf7f676e297b7c1ab5d60259c 3 | size 789684944 4 | -------------------------------------------------------------------------------- /COF/README.md: -------------------------------------------------------------------------------- 1 | # [Covalent Organic Frameworks](COF) 2 | 3 | _Details:_ Gaussian Approximation Potential (GAP)-style MLFF trained using on-the-fly sampling of reference configurations in [VASP](https://www.vasp.at/wiki/index.php/Category:Machine-learned_force_fields). 4 | 5 | _Publication:_ [Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields (Materials Horizons,2023)](https://pubs.rsc.org/en/content/articlelanding/2023/MH/D3MH00314K) 6 | -------------------------------------------------------------------------------- /COF/Tp_Azo_COF/AA_stacking/ML_AB: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:29e83690c7207594287f8207cc303de4326d1e750a03a95309066b01d4a0fbf2 3 | size 44071229 4 | -------------------------------------------------------------------------------- /COF/Tp_Azo_COF/AA_stacking/ML_FF: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:1490ab3bf9b21496088ad75f85092244d8432091624be452e30a14b8a7f74337 3 | size 384190384 4 | -------------------------------------------------------------------------------- /COF/Tp_Azo_COF/AB_stacking/ML_AB: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:46cc24bc3892622217c8114b5eabaa58f03a590f96a89f9b6e9d5e208073e1aa 3 | size 44412096 4 | -------------------------------------------------------------------------------- /COF/Tp_Azo_COF/AB_stacking/ML_FF: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:b49179d04b486020a3e646bac63ba3ee1fa1f27e78074541ef8f0a93b554260b 3 | size 475975184 4 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2023 Materials Design Group 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 | -------------------------------------------------------------------------------- /Li3N/ML_ABN: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:346396c1fb117262d1da2c6e4a6cfc4b04da4c7ba8a3e407f8cf94f334793c05 3 | size 26040461 4 | -------------------------------------------------------------------------------- /Li3N/ML_FF: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:daf05329f671e1f43733ecf6f864600f922571deaf0e5e81c9deba6cb2f22d62 3 | size 93212836 4 | -------------------------------------------------------------------------------- /Li3N/README.md: -------------------------------------------------------------------------------- 1 | # [Li3N](Li3N) 2 | 3 | _Details:_ Gaussian Approximation Potential (GAP)-style MLFF trained using on-the-fly sampling of reference configurations in [VASP 6.3.0](https://www.vasp.at/wiki/index.php/Category:Machine-learned_force_fields) on the [Michael](https://www.rc.ucl.ac.uk/docs/Clusters/Michael/) computing cluster. 4 | 5 | _Publication:_ [Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields (Chemistry of Materials,2023)](https://pubs.acs.org/doi/10.1021/acs.chemmater.3c01271) 6 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # MLFF 2 | 3 | A collection of files related to machine learning force fields (MLFF) within our research group. Training data, scripts, and forcefields are included where appropriate. 4 | 5 | ## Utilities 6 | 7 | * ML_AB file manipulation: https://github.com/utf/pymlff 8 | * Diffusion coefficient calculations: https://github.com/bjmorgan/kinisi 9 | * Perovskite structure analysis: https://github.com/WMD-group/PDynA 10 | 11 | ## [Li3N](Li3N) 12 | 13 | _Details:_ Gaussian Approximation Potential (GAP)-style MLFF trained using on-the-fly sampling of reference configurations in [VASP](https://www.vasp.at/wiki/index.php/Category:Machine-learned_force_fields). 14 | 15 | _Publication:_ [Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields (Chemistry of Materials, 2023)](https://pubs.acs.org/doi/10.1021/acs.chemmater.3c01271) 16 | 17 | ## [Covalent Organic Frameworks](COF) 18 | 19 | _Details:_ Gaussian Approximation Potential (GAP)-style MLFF trained using on-the-fly sampling of reference configurations in [VASP](https://www.vasp.at/wiki/index.php/Category:Machine-learned_force_fields). 20 | 21 | _Publication:_ [Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields (Materials Horizons, 2023)](https://pubs.rsc.org/en/content/articlelanding/2023/MH/D3MH00314K) 22 | --------------------------------------------------------------------------------