├── LICENSE ├── README.md ├── mace-devs └── MACE_developer.ipynb └── mace-users ├── .ipynb_checkpoints └── MACE_users-checkpoint.ipynb ├── MACE_users.ipynb ├── checkpoints ├── model_run-1234.model ├── model_run-1234_epoch-14.pt ├── model_run-1234_epoch-48_swa.pt └── model_run-1234_swa.model ├── data ├── ECEMC.xyz ├── data.zip ├── solvent_mace_small1_train.xyz ├── solvent_mace_small2_train.xyz ├── solvent_mace_small3_train.xyz ├── solvent_mace_test.xyz ├── solvent_mace_train.xyz ├── solvent_molecs.xyz ├── solvent_raw.xyz ├── solvent_test.xyz ├── solvent_train.xyz ├── solvent_train.xyz.idx ├── solvent_xtb.xyz └── volumeScan.xyz ├── gapModels ├── GAP.xml └── gapModels.zip ├── gapTests ├── gapTests.zip ├── solvent_test.xyz ├── solvent_train.xyz └── volumeScan.xyz ├── gap_md.xyz ├── liquid_md.xyz ├── logs └── model_run-1234.log ├── maceTests ├── maceTests.zip ├── solvent_test.xyz ├── solvent_train.xyz └── volumeScan.xyz ├── mace_md.xyz ├── model.model ├── model_swa.model ├── results └── model_run-1234_train.txt └── xtb_md.xyz /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2023 Ilyes Batatia 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 | # MACE tutorials 2 | -------------------------------------------------------------------------------- /mace-users/checkpoints/model_run-1234.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ilyes319/mace-tutorials/1172df9fb93cbaad6b3abda87526ec3484ef33fe/mace-users/checkpoints/model_run-1234.model -------------------------------------------------------------------------------- /mace-users/checkpoints/model_run-1234_epoch-14.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ilyes319/mace-tutorials/1172df9fb93cbaad6b3abda87526ec3484ef33fe/mace-users/checkpoints/model_run-1234_epoch-14.pt -------------------------------------------------------------------------------- /mace-users/checkpoints/model_run-1234_epoch-48_swa.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ilyes319/mace-tutorials/1172df9fb93cbaad6b3abda87526ec3484ef33fe/mace-users/checkpoints/model_run-1234_epoch-48_swa.pt -------------------------------------------------------------------------------- /mace-users/checkpoints/model_run-1234_swa.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ilyes319/mace-tutorials/1172df9fb93cbaad6b3abda87526ec3484ef33fe/mace-users/checkpoints/model_run-1234_swa.model -------------------------------------------------------------------------------- /mace-users/data/data.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ilyes319/mace-tutorials/1172df9fb93cbaad6b3abda87526ec3484ef33fe/mace-users/data/data.zip -------------------------------------------------------------------------------- /mace-users/data/solvent_train.xyz.idx: -------------------------------------------------------------------------------- 1 | 203 2 | 0 1 3 | 265 1 4 | 530 1 5 | 795 24 6 | 3695 22 7 | 6375 25 8 | 9396 27 9 | 12646 40 10 | 17371 30 11 | 20956 28 12 | 24319 46 13 | 29734 31 14 | 33439 28 15 | 36803 28 16 | 40167 24 17 | 43068 28 18 | 46432 23 19 | 49225 64 20 | 56698 36 21 | 60980 18 22 | 63203 34 23 | 67251 60 24 | 74257 36 25 | 78539 30 26 | 82125 12 27 | 83658 27 28 | 86909 36 29 | 91178 28 30 | 94542 26 31 | 97677 52 32 | 103770 31 33 | 107476 33 34 | 111410 25 35 | 114432 48 36 | 120069 12 37 | 121602 23 38 | 124396 52 39 | 130488 30 40 | 134074 13 41 | 135720 18 42 | 137943 30 43 | 141536 40 44 | 146261 32 45 | 150073 12 46 | 151606 31 47 | 155312 24 48 | 158213 18 49 | 160436 10 50 | 161739 24 51 | 164639 36 52 | 168908 26 53 | 172044 25 54 | 175066 20 55 | 177517 31 56 | 181223 12 57 | 182755 33 58 | 186690 22 59 | 189369 36 60 | 193639 23 61 | 196432 27 62 | 199683 33 63 | 203618 20 64 | 206069 22 65 | 208749 10 66 | 210053 85 67 | 219920 20 68 | 222372 10 69 | 223676 13 70 | 225322 20 71 | 227774 31 72 | 231485 10 73 | 232789 12 74 | 234322 28 75 | 237686 10 76 | 238990 13 77 | 240635 30 78 | 244221 23 79 | 247014 46 80 | 252441 27 81 | 255692 39 82 | 260303 15 83 | 262178 40 84 | 266902 15 85 | 268777 31 86 | 272481 15 87 | 274356 30 88 | 277941 68 89 | 285872 28 90 | 289236 31 91 | 292942 18 92 | 295165 15 93 | 297040 54 94 | 303361 18 95 | 305578 39 96 | 310188 40 97 | 314913 36 98 | 319183 25 99 | 322204 32 100 | 326016 8 101 | 327091 48 102 | 332728 39 103 | 337339 41 104 | 342191 25 105 | 345212 28 106 | 348576 32 107 | 352389 54 108 | 358710 25 109 | 361732 32 110 | 365545 36 111 | 369815 31 112 | 373521 36 113 | 377791 39 114 | 382402 10 115 | 383705 8 116 | 384780 27 117 | 388031 25 118 | 391051 18 119 | 393268 24 120 | 396170 25 121 | 399192 13 122 | 400837 25 123 | 403859 25 124 | 406881 12 125 | 408414 12 126 | 409947 32 127 | 413760 39 128 | 418370 28 129 | 421733 18 130 | 423950 10 131 | 425254 10 132 | 426558 27 133 | 429809 36 134 | 434078 31 135 | 437783 28 136 | 441147 25 137 | 444168 28 138 | 447532 18 139 | 449749 30 140 | 453335 28 141 | 456698 30 142 | 460290 28 143 | 463654 43 144 | 468735 25 145 | 471757 26 146 | 474893 52 147 | 480984 10 148 | 482287 27 149 | 485538 52 150 | 491631 25 151 | 494653 30 152 | 498238 18 153 | 500455 12 154 | 501988 45 155 | 507284 32 156 | 511096 18 157 | 513313 36 158 | 517583 51 159 | 523570 73 160 | 532083 28 161 | 535447 26 162 | 538583 30 163 | 542167 36 164 | 546436 41 165 | 551282 23 166 | 554076 30 167 | 557662 10 168 | 558966 12 169 | 560499 39 170 | 565110 30 171 | 568696 31 172 | 572401 60 173 | 579407 13 174 | 581053 12 175 | 582586 40 176 | 587311 28 177 | 590675 26 178 | 593811 18 179 | 596034 39 180 | 600645 24 181 | 603546 36 182 | 607816 30 183 | 611402 25 184 | 614424 26 185 | 617560 52 186 | 623651 18 187 | 625874 38 188 | 630383 36 189 | 634653 35 190 | 638822 23 191 | 641616 40 192 | 646340 36 193 | 650610 30 194 | 654203 24 195 | 657104 30 196 | 660690 10 197 | 661993 31 198 | 665699 26 199 | 668828 48 200 | 674465 36 201 | 678735 30 202 | 682320 61 203 | 689453 43 204 | 694534 15 205 | 696409 15 206 | -------------------------------------------------------------------------------- /mace-users/gapModels/gapModels.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ilyes319/mace-tutorials/1172df9fb93cbaad6b3abda87526ec3484ef33fe/mace-users/gapModels/gapModels.zip -------------------------------------------------------------------------------- /mace-users/gapTests/gapTests.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ilyes319/mace-tutorials/1172df9fb93cbaad6b3abda87526ec3484ef33fe/mace-users/gapTests/gapTests.zip -------------------------------------------------------------------------------- /mace-users/liquid_md.xyz: -------------------------------------------------------------------------------- 1 | 160 2 | Lattice="16.0 0.0 0.0 0.0 16.0 0.0 0.0 0.0 16.0" Properties=species:S:1:pos:R:3:forces:R:3:momenta:R:3 temperature=300 density=0.4804407154267432 energy=-7658.816693773111 virial="11.020911284539439 -6.144933306469074 -13.401928177730145 -6.144933306469074 12.096849191522034 -17.99259828520397 -13.401928177730145 -17.99259828520397 18.035138813579657" free_energy=-7658.816693773111 pbc="T T T" 3 | C 1.34880000 13.67840800 2.06934400 0.17837483 0.65226102 -4.27310839 -0.60018245 -0.40060681 0.11882791 4 | C 1.03020800 15.13351200 1.64745600 -2.04251028 -2.03304317 0.32680955 -0.10654514 0.36512464 0.51354824 5 | O -0.04500800 14.92341600 0.69915200 -0.04365015 -0.84300558 0.17897803 -0.61755421 -0.21414565 -1.70281900 6 | C -0.30739200 13.58911200 0.52014400 -1.95561773 -0.99220991 -2.26272138 0.46922027 0.33311927 0.73071391 7 | O -1.18424000 13.10970400 -0.22454400 3.59721542 1.43925242 2.69929103 0.97651757 -1.26511224 0.06387241 8 | O 0.44880000 12.83786400 1.34280000 -0.12138466 1.06064678 0.08191188 -0.54402808 0.26512711 -0.00173226 9 | H 1.30707200 13.51276000 3.05816000 -1.03792190 -1.01682591 3.93079998 0.03968148 -0.00444854 0.14467102 10 | H 2.37593600 13.57954400 1.70974400 0.31734759 -1.34257236 -0.25341905 0.25595725 0.21111664 0.11340904 11 | H 1.81454400 15.56711200 1.09153600 1.64480531 2.55004179 -1.51220070 0.37234302 0.04038724 0.22688512 12 | H 0.72540800 15.74021600 2.51732800 -0.13565927 -0.09265453 -0.18322355 -0.14183272 0.00187883 0.18382664 13 | C 0.40548800 14.39047200 12.40337600 -0.62795317 -0.91149150 -1.11618410 -0.31880370 0.27856901 0.95477746 14 | C 1.82017600 14.54328800 12.90489600 0.19186085 0.34084442 1.66847028 -0.82970575 -0.26778023 -0.22336890 15 | O 2.52776000 15.12050400 11.82985600 0.26857093 0.41088063 -0.22531982 0.29769359 0.49948649 -0.79781869 16 | C 1.69102400 15.38904800 10.79868800 0.89099119 -0.80085317 0.00214989 0.53153502 -0.44423838 -1.37522589 17 | O 2.11038400 15.83978400 9.78081600 -0.33072711 0.23267852 0.01679292 -0.23902241 -0.09904900 -0.02111199 18 | O 0.49240000 14.91301600 11.06587200 -1.29363302 1.11644576 0.14092108 -0.76633833 -0.84587601 0.41844718 19 | H -0.47054400 14.84208800 13.00603200 1.86510024 -0.81344415 -1.07453172 -0.43582455 -0.07997316 0.02320128 20 | H 0.24377600 13.31496800 12.11147200 -0.47454563 0.80992174 1.24878015 0.22326276 0.01756541 -0.11572882 21 | H 2.36252800 13.62767200 13.18422400 -0.19110833 -0.56596324 -0.01694711 0.25478238 0.19837298 0.10313656 22 | H 1.78928000 15.20431200 13.80664000 -0.47105475 -0.61749927 -0.98906401 0.13027375 -0.03347087 0.08990925 23 | C 10.12502400 4.07975200 9.30172800 -0.66306126 1.56722148 1.32562131 0.06801290 -0.58390286 -0.44874718 24 | C 10.19048000 2.71872800 9.95347200 0.64206507 -0.13842466 -1.07012256 1.14678040 -0.44150492 -0.46689761 25 | O 11.44099200 2.27079200 9.43888000 0.05982304 -2.67668690 -0.24417217 0.18587536 -0.47676102 1.07196065 26 | C 12.04145600 3.19759200 8.73499200 7.35680613 -1.13459378 -0.94284687 -0.12055750 0.11054399 -0.50120284 27 | O 13.21267200 3.09876000 8.29251200 -5.36194745 0.15925100 1.06622024 -0.10974496 -0.02849840 0.40792852 28 | O 11.36347200 4.28392800 8.68734400 -0.49502423 2.45011325 -1.13129158 0.21864482 0.55236894 1.80749314 29 | H 9.98536000 4.77119200 10.12920000 0.05836347 0.58747528 0.22272042 0.12608735 0.02602630 0.07226359 30 | H 9.34158400 4.22031200 8.60320000 -1.74179541 -0.30848275 -1.76997311 0.07187872 -0.15260434 0.27089268 31 | H 9.28675200 2.18876000 9.61963200 0.41095944 -0.49027460 0.11006310 -0.06628515 -0.12200911 0.13424501 32 | H 10.42422400 2.71924000 10.99419200 -1.63201883 -0.29541366 2.38439919 -0.18237274 -0.23966031 -0.11331409 33 | C 4.58083200 14.48989600 5.33444800 -1.47390256 -1.27405217 -0.93724229 0.65667576 0.24949418 0.40170525 34 | C 3.43568000 15.17949600 4.50710400 -0.70976720 -0.08021669 2.14875643 -0.00395363 -0.16953999 0.01643984 35 | O 3.92507200 15.14581600 3.20284800 0.34706016 0.49434426 -0.98563781 -0.08822781 -0.90698694 0.57077577 36 | C 5.14966400 14.58876000 3.18115200 1.29780435 -1.72573374 -2.23000031 0.22181165 -0.42809454 0.54301014 37 | O 5.74512000 14.20599200 2.19385600 -1.13232343 0.92666935 1.26598339 -0.05504247 -0.41442663 -1.20367736 38 | O 5.62908800 14.29925600 4.38252800 -0.43354694 0.24567904 1.09813028 0.55151183 1.06412042 0.17640526 39 | H 4.08164800 13.51775200 5.63308800 1.10758536 0.78915492 -0.17500604 -0.04238661 -0.06544570 -0.22197126 40 | H 4.94686400 15.07349600 6.15572800 0.47372629 0.27540301 0.84113220 0.01396268 0.04824550 -0.02546563 41 | H 3.31854400 16.21872800 4.85180800 0.29431585 0.42586660 -0.16969547 0.09815174 0.26492241 -0.00770098 42 | H 2.38337600 14.79511200 4.64241600 0.81166989 0.65097284 0.14078382 -0.10465841 0.07387700 0.14920718 43 | C 4.91086400 9.10376800 4.06750400 0.98521930 2.27015206 -0.23207958 -0.12544324 -0.09239610 0.13951715 44 | C 4.30888000 7.78951200 3.71198400 -0.85166392 -0.96314920 0.48248698 0.10837249 -0.18264498 -1.20328340 45 | O 4.40400000 7.76576800 2.32744000 0.03161405 -0.74966725 -3.41926527 0.52652622 0.97171796 0.54930917 46 | C 4.27865600 6.63610400 1.58473600 -0.26622525 -3.08559096 0.59493287 -0.00272646 0.31582042 -0.02510232 47 | O 4.16836800 5.52104800 2.08152000 0.36278469 1.96614786 -0.92568685 0.09673685 -0.06494497 -0.25389835 48 | O 4.22204800 6.83728800 0.25484800 0.56912151 -0.81930979 -1.24341964 0.35048735 -0.63610159 0.25353826 49 | C 4.28427200 5.72165600 -0.73697600 -0.75895834 1.39164491 3.36987080 -0.22892318 0.96838431 0.31131062 50 | H 5.92164800 9.16954400 3.64206400 0.06977261 -0.54303256 0.48984680 0.22480130 0.18601593 -0.05612514 51 | H 4.92302400 9.45500000 5.09787200 -0.13532364 -0.21707321 0.50766401 0.11795730 0.23398910 0.31701332 52 | H 4.40254400 9.84468000 3.46379200 -0.65785163 -0.17440723 0.31391738 0.04048745 -0.03313092 -0.15587350 53 | H 3.25672000 7.57893600 3.90248000 -0.67907865 0.88052915 0.52256184 -0.06310161 0.11840431 0.07432487 54 | H 4.81904000 6.98557600 4.19307200 1.07408406 -0.62421629 0.38686148 0.21684933 0.05364334 0.01522454 55 | H 4.12323200 6.08205600 -1.70097600 0.11601356 1.21575172 -1.61303756 -0.28966287 0.04284931 0.17759374 56 | H 3.42265600 5.09383200 -0.53316800 -0.77632921 -0.46643903 0.41413439 -0.23662560 0.00393413 -0.11086114 57 | H 5.16497600 5.11717600 -0.63193600 0.93839223 0.23870951 0.35529824 -0.02544436 0.22073148 0.26944688 58 | C 5.07480000 0.88532000 11.79827200 -1.65202913 -0.22421205 1.01977928 0.30953760 -0.29714627 -0.43331157 59 | C 6.47404800 1.56791200 11.83806400 -1.20656769 1.38384348 0.40227889 -0.33166289 -0.38068004 -0.11441712 60 | O 6.59897600 2.38204000 13.04064000 -1.23060654 -0.43788169 0.00850518 0.34292503 -0.55994082 -0.19504381 61 | C 7.69176000 3.06292000 13.38534400 -1.30340665 -2.04304735 0.61091393 -0.29704160 0.13152894 0.55728346 62 | O 8.66160000 3.06149600 12.70580800 3.11232828 0.82672464 -1.55415897 0.28450536 -0.71966689 0.72425783 63 | O 7.60188800 3.46687200 14.65348800 -0.95958613 -0.06905332 -0.87836321 -0.59599842 -0.55569109 0.00188313 64 | C 8.78228800 3.92476000 15.24144000 -0.43183445 0.37480162 0.93269667 0.04050167 -0.06749212 0.46236821 65 | H 4.91368000 0.29287200 12.69296000 1.27762469 0.45166344 0.33145507 0.16153157 -0.19859307 -0.01377967 66 | H 4.79891200 0.23308000 10.97312000 -0.00464361 -0.09208343 -0.23888897 -0.13888117 -0.17243880 -0.11720496 67 | H 4.24300800 1.61172000 11.89113600 1.30077134 0.18772857 -0.36344078 -0.07356722 -0.18569242 -0.05645796 68 | H 6.55131200 2.23800800 10.94792000 0.34556934 -1.56221116 0.17405613 0.08636149 0.04086410 0.67646730 69 | H 7.22403200 0.77202400 11.82611200 0.35232294 0.53087191 -0.36640567 0.01454597 -0.02532282 -0.22430430 70 | H 9.20924800 4.76973600 14.71870400 0.14584012 0.78500927 0.32603528 0.03975798 -0.24809179 0.02534322 71 | H 9.55876800 3.18124000 15.19648000 1.08065609 -0.14595429 0.24524030 -0.01746794 0.02160936 -0.02917131 72 | H 8.48553600 4.11850400 16.29966400 0.28406511 0.23432332 -0.89556811 -0.12217878 -0.10172509 -0.16142452 73 | C 9.62316800 0.48868000 0.47468800 -0.82784902 -0.50520023 0.26721407 0.22872873 -0.35862381 0.56100953 74 | C 10.20696000 0.41202400 1.88052800 -0.88970888 -0.28239756 -0.49517593 -0.41094252 0.04869197 -0.66465193 75 | O 10.11385600 1.69983200 2.42248000 0.89202690 1.27220321 0.93823432 -0.38147383 0.71334839 -0.42442078 76 | C 10.91574400 1.94548000 3.46892800 -1.32918536 1.41239525 1.09357624 0.11462240 0.76087494 0.56650075 77 | O 11.73520000 1.16960800 3.89256000 0.57558480 -0.67649595 0.24890932 -0.24217991 0.22513445 -0.40906704 78 | O 10.55318400 3.13172000 4.15414400 1.35270791 -1.70815619 -1.17064667 0.05551644 -0.42420084 0.01707779 79 | C 11.45769600 3.57584800 5.15416000 1.40258379 1.61506707 0.19943640 -0.38617574 0.41898036 -0.90239568 80 | H 10.32664000 1.04712800 -0.11531200 0.34085059 -0.21019143 -0.08243157 0.02418388 -0.17039120 -0.02894972 81 | H 8.66624000 1.02399200 0.32132800 0.31406071 -0.51375925 0.51695929 -0.11234374 -0.12905241 0.10708973 82 | H 9.48729600 -0.55236000 0.13158400 0.24270331 0.31981588 -0.14123916 -0.02347708 -0.10526695 0.07963325 83 | H 11.16536000 -0.05132000 1.81174400 1.40434283 0.40320799 -0.66136788 0.08152303 0.12150860 0.01119497 84 | H 9.71304000 -0.26047200 2.57160000 -1.45039112 -0.60712113 0.39162795 -0.03730374 0.04187328 -0.08086354 85 | H 11.39707200 4.63188000 5.51241600 -1.28056885 -0.55449405 -0.92043086 -0.18161294 -0.03015178 -0.03565732 86 | H 12.51196800 3.52543200 4.87027200 0.45208306 0.04177796 -1.82701738 0.17606864 0.12017327 -0.05484054 87 | H 11.53169600 2.96466400 6.00208000 -1.14792837 -1.33985936 1.82877141 0.23672756 0.05913047 0.03739779 88 | C 11.11936000 8.14260000 2.53593600 0.60084583 -0.11006297 0.35625530 0.68530154 0.49116177 -0.22964803 89 | C 11.82140800 8.49324000 1.21937600 0.39763494 1.54419722 -0.32868904 -0.68705753 -0.38747762 0.56703887 90 | O 13.18364800 8.92396000 1.43150400 0.19215091 0.15052381 -0.58175119 -0.25108175 0.10402516 -0.58143995 91 | C 14.04248000 9.17501600 0.37032000 -2.91244479 -1.35778068 -1.13017409 0.03775743 -0.85900029 0.62048121 92 | O 13.62838400 9.12896800 -0.78560000 1.29678545 0.53120737 1.74056605 -0.05765988 -0.13810791 1.12622468 93 | O 15.29475200 9.29746400 0.75524800 -0.44507159 0.27626482 0.06533090 -0.24617837 -0.63269231 0.83030011 94 | C 16.17358400 9.62472800 -0.30758400 0.94546409 2.33916139 0.64658085 -0.72533293 -0.15884118 -0.66254086 95 | H 11.68584000 7.27956000 2.98668800 -0.53866962 0.94440896 -0.12546626 0.14644035 0.16149326 0.03582518 96 | H 10.09864000 7.91248800 2.31344000 -0.28904735 -0.64334849 -0.19801629 0.21051149 -0.17396372 0.18158299 97 | H 11.01481600 8.98591200 3.21016000 0.79699976 -0.05106825 0.01349636 -0.39396191 -0.24661157 -0.13259779 98 | H 11.21585600 9.23412000 0.64102400 0.57709518 0.23337697 0.73783807 0.12620861 0.20395160 0.15367288 99 | H 11.79681600 7.61804000 0.61336000 0.24775801 -1.47099033 -0.75559599 -0.15069612 0.10863811 0.03343276 100 | H 17.18424000 9.49413600 0.07880000 0.03659162 -0.30543769 0.39520776 0.12977928 0.20349801 0.24012976 101 | H 16.13515200 10.72685600 -0.59980800 -0.77863315 -0.38392554 0.46948504 -0.00195286 0.03622500 0.05818412 102 | H 16.05200000 9.07674400 -1.18920000 -0.49424052 -1.23442507 -1.27878872 -0.27273573 0.23533927 -0.01243780 103 | C 4.15139200 5.49696800 9.60987200 -0.51772365 -1.35610082 -0.09833549 0.36231647 0.14666627 -0.62278883 104 | C 5.02936000 4.18016800 9.47516800 -2.87023501 3.20552298 2.03801009 0.03771413 0.28091119 -0.78750218 105 | O 5.87836800 4.29952800 8.42763200 1.03469974 1.40733335 -1.26175846 -0.00846623 0.37036529 0.05978450 106 | C 6.56424000 3.25744800 8.11152000 1.03311640 -3.05287416 -0.47594417 -0.32921177 0.20132541 0.65098895 107 | O 6.39516800 2.12152800 8.58624000 -0.61552440 1.64402553 -0.79150565 -0.44640927 0.19139386 0.38623246 108 | O 7.44644800 3.42759200 7.13307200 -0.12787664 0.92670859 0.30667809 0.23696734 0.89641117 0.96856746 109 | C 8.01360000 2.25317600 6.60553600 0.01363449 -1.40876593 -1.69965360 -0.54785045 0.54155356 -0.91862863 110 | H 3.64577600 5.65776800 10.56491200 0.55664438 -0.06535366 0.33997686 -0.14859568 -0.18118192 -0.27895418 111 | H 3.27020800 5.35468000 8.96184000 0.98829549 -0.01082897 -0.31564202 -0.08538865 0.09905797 0.03861547 112 | H 4.70142400 6.40716000 9.36408000 0.17777948 -0.41032750 -0.19430868 0.02612809 -0.23563367 0.43718511 113 | H 4.43892800 3.29066400 9.39352000 0.11154864 -2.19147165 -1.02298444 0.00219830 -0.05341781 -0.05325960 114 | H 5.55670400 4.04733600 10.41848000 0.77198503 0.68160674 0.43095942 -0.05730225 0.03521166 -0.09042383 115 | H 7.34587200 1.38520800 6.60355200 -1.07490146 0.72394990 1.40077509 0.07377648 0.21506623 0.30774912 116 | H 8.91859200 1.94322400 7.05984000 1.34682137 0.17159949 2.21929655 -0.04669973 -0.13332497 -0.32812480 117 | H 8.33276800 2.38700000 5.56716800 -0.27813917 0.83897982 -0.39597563 0.04080122 0.28996661 0.32716358 118 | C 13.38705600 13.31076000 2.98166400 -0.73207166 0.16044256 1.48722637 0.28390856 0.43394179 -0.25076703 119 | C 13.48233600 14.14820000 4.29859200 -1.18931152 -2.02788168 -0.05578139 0.46467687 0.27698024 -1.19127365 120 | O 14.74761600 14.73800800 4.46356800 0.65578403 -0.59552613 1.46168923 0.08518692 -0.01783991 0.76165632 121 | C 15.21976000 15.02424800 5.69801600 2.82420408 1.12253589 -0.03234475 -0.51938967 -0.06396940 -0.41204294 122 | O 16.41371200 15.31618400 5.88038400 -3.36372813 -1.47424077 -1.61742976 -0.18348477 0.56113659 -0.41534309 123 | O 14.30480000 15.06336800 6.66696000 0.30916859 -0.05839597 0.82885663 0.01391761 -0.11468312 0.39786832 124 | C 14.66707200 15.52568800 8.00385600 2.09325802 -0.89473846 -1.87648706 -0.64137096 -0.47048411 -0.82661239 125 | H 13.37872000 14.00141600 2.20224000 0.05379088 1.63597662 -1.35150924 0.03081878 0.11144539 0.15741452 126 | H 12.40140800 12.83648800 2.90491200 0.07162461 -0.46791612 0.08841378 0.08436984 -0.17606680 0.12210464 127 | H 14.23240000 12.68114400 2.78769600 0.79926496 -0.77076334 0.31803120 -0.09606451 -0.15068630 0.19741502 128 | H 13.08088000 13.46634400 5.10324800 1.86118777 0.33828163 0.46696885 0.01791182 0.00152328 0.10302284 129 | H 12.76404800 14.93888800 4.36627200 -1.46657442 2.68729219 -1.36170007 -0.19142591 0.06488009 0.12183512 130 | H 13.95244800 15.32488800 8.71433600 -2.04592225 -0.48538662 1.17848069 -0.16097197 -0.04808290 0.04761227 131 | H 14.95107200 16.55236000 7.95332800 -0.07945992 1.45388388 -0.01036831 0.00909466 -0.16323495 -0.46250984 132 | H 15.58172800 14.98021600 8.30216000 0.09097529 -0.26251744 -0.00758316 0.21101720 -0.02204345 -0.10296410 133 | C 5.06179200 2.03850400 16.99868800 -1.38193771 -2.46116446 0.44969096 -0.17125872 0.30405935 -0.44374140 134 | C 4.25918400 1.76496800 15.64536000 0.16419457 1.21575958 2.57298525 0.23775399 -0.11806594 -0.89982856 135 | O 2.87571200 1.60600800 15.89476800 -1.26583690 -0.33883797 0.89180588 -0.45217171 0.98845475 -0.14880103 136 | C 1.81011200 1.90591200 14.99926400 4.52011018 0.69655802 -3.64270680 0.29389466 -0.26767865 1.03204673 137 | O 2.13283200 2.23024800 13.84609600 -1.29240686 -0.46988714 2.21530891 -0.44939015 -1.13298940 -0.84910237 138 | O 0.61555200 1.69005600 15.41190400 -0.32396878 -0.67973601 2.16685875 -0.26644102 -0.41808080 0.41679526 139 | C -0.41438400 1.54808800 14.49060800 1.09423586 2.62817460 -1.19757210 0.20462246 -0.37752916 0.13301068 140 | H 6.01691200 2.47789600 16.80913600 0.34708707 -0.03957402 -0.22895038 -0.04216372 -0.06808838 -0.08122262 141 | H 5.05713600 1.11335200 17.70097600 -0.05808970 1.54188928 -1.36927882 0.06513078 -0.11108888 -0.15403742 142 | H 4.50628800 2.77117600 17.53742400 -0.61845326 0.60494805 -0.24151283 -0.34659366 -0.01588185 -0.21001384 143 | H 4.64163200 0.86101600 15.21104000 0.14717350 -0.11315606 -1.06935380 0.05650831 0.22801959 -0.09689248 144 | H 4.48756800 2.69464800 15.11123200 -0.25273107 -1.40404455 -0.41449560 0.01879239 0.22434771 -0.27058563 145 | H -1.17700800 0.97010400 14.91942400 -1.20839859 -0.30594043 0.41594019 0.30880779 -0.18281198 -0.10267456 146 | H -0.05849600 1.14516000 13.52825600 -0.03454493 -0.20848367 0.11816832 0.02241709 0.19388571 0.01317055 147 | H -0.69737600 2.63872800 14.30017600 -0.43750016 -1.46004756 -0.16226873 0.10015023 0.01933078 0.12212239 148 | C 7.03145600 12.03162400 15.78478400 -0.25132203 -0.17445183 1.20117182 0.01873380 0.13062716 -1.15619067 149 | C 5.65401600 11.30852000 15.59524800 1.27298941 2.12406429 -0.91805823 0.14433339 -0.01019144 0.13469724 150 | O 5.48521600 11.10184800 14.17766400 -0.13552254 -0.66857688 -0.55262728 -0.13081719 0.15593818 0.58712706 151 | C 4.26688000 10.95351200 13.63294400 -1.75993031 -0.81793037 0.79306538 0.27661361 0.05523866 0.06529161 152 | O 3.23720000 11.07880800 14.27555200 0.85832797 0.53276929 -0.50378798 1.69869812 0.72750483 -0.16613801 153 | O 4.24235200 10.50511200 12.35676800 -0.15261010 1.01597580 0.12842067 -0.00384366 0.03743575 -0.04039261 154 | C 2.94598400 10.42242400 11.71985600 -0.92988327 0.20903111 2.91509474 0.35858159 0.60511309 -0.71123118 155 | H 6.96035200 13.02495200 15.38732800 0.05465696 0.23312453 -0.66002035 0.13317588 0.17368497 -0.07645012 156 | H 7.83857600 11.45082400 15.36680000 -0.18233699 -0.15706279 -0.69160375 0.16132582 0.14770168 -0.03229054 157 | H 7.32180800 12.18559200 16.83624000 -0.49637236 -0.01936672 -0.19430390 -0.24189017 0.10136320 0.07630747 158 | H 4.85064000 11.94820000 15.96881600 -0.43613066 -0.12349487 0.08927798 -0.01633757 -0.01319769 -0.14021816 159 | H 5.70048000 10.42941600 16.19268800 -0.55520915 -1.46084960 -0.03540030 0.16145886 -0.23068207 -0.22928109 160 | H 2.33512000 9.82949600 12.47569600 0.90616698 0.17053284 -0.99181092 -0.28491809 0.03413585 -0.24842178 161 | H 2.36374400 11.37263200 11.67169600 0.94031693 0.12119296 -0.08284758 -0.07386298 -0.02994297 0.06626062 162 | H 2.91692800 9.96056800 10.76200000 0.77371269 -0.33761414 -0.30416678 0.05856133 0.01853074 0.57400536 163 | -------------------------------------------------------------------------------- /mace-users/logs/model_run-1234.log: -------------------------------------------------------------------------------- 1 | 2023-09-11 19:12:21.178 INFO: MACE version: 0.2.0 2 | 2023-09-11 19:12:21.179 INFO: Configuration: Namespace(name='model', seed=1234, log_dir='logs', model_dir='.', checkpoints_dir='checkpoints', results_dir='results', downloads_dir='downloads', device='cpu', default_dtype='float32', log_level='INFO', error_table='PerAtomRMSE', model='MACE', r_max=3.0, radial_type='bessel', num_radial_basis=8, num_cutoff_basis=5, interaction='RealAgnosticResidualInteractionBlock', interaction_first='RealAgnosticResidualInteractionBlock', max_ell=2, correlation=2, num_interactions=2, MLP_irreps='16x0e', radial_MLP='[64, 64, 64]', hidden_irreps='16x0e', num_channels=None, max_L=None, gate='silu', scaling='rms_forces_scaling', avg_num_neighbors=1, compute_avg_num_neighbors=True, compute_stress=False, compute_forces=True, train_file='data/solvent_mace_train.xyz', valid_file=None, valid_fraction=0.05, test_file='maceTests/solvent_test.xyz', E0s='isolated', energy_key='energy', forces_key='forces', virials_key='virials', stress_key='stress', dipole_key='dipole', charges_key='charges', loss='weighted', forces_weight=100.0, swa_forces_weight=100.0, energy_weight=1.0, swa_energy_weight=1000.0, virials_weight=1.0, swa_virials_weight=10.0, stress_weight=1.0, swa_stress_weight=10.0, dipole_weight=1.0, swa_dipole_weight=1.0, config_type_weights='{"Default":1.0}', huber_delta=0.01, optimizer='adam', batch_size=5, valid_batch_size=5, lr=0.01, swa_lr=0.001, weight_decay=5e-07, amsgrad=True, scheduler='ReduceLROnPlateau', lr_factor=0.8, scheduler_patience=50, lr_scheduler_gamma=0.9993, swa=True, start_swa=15, ema=True, ema_decay=0.99, max_num_epochs=30, patience=2048, eval_interval=1, keep_checkpoints=False, restart_latest=False, save_cpu=False, clip_grad=10.0, wandb=False, wandb_project='', wandb_entity='', wandb_name='', wandb_log_hypers=['num_channels', 'max_L', 'correlation', 'lr', 'swa_lr', 'weight_decay', 'batch_size', 'max_num_epochs', 'start_swa', 'energy_weight', 'forces_weight']) 3 | 2023-09-11 19:12:21.179 INFO: Using CPU 4 | 2023-09-11 19:12:21.265 INFO: Using isolated atom energies from training file 5 | 2023-09-11 19:12:21.269 INFO: Loaded 200 training configurations from 'data/solvent_mace_train.xyz' 6 | 2023-09-11 19:12:21.270 INFO: Using random 5.0% of training set for validation 7 | 2023-09-11 19:13:31.743 INFO: MACE version: 0.2.0 8 | 2023-09-11 19:13:31.744 INFO: Configuration: Namespace(name='model', seed=1234, log_dir='logs', model_dir='.', checkpoints_dir='checkpoints', results_dir='results', downloads_dir='downloads', device='cpu', default_dtype='float32', log_level='INFO', error_table='PerAtomRMSE', model='MACE', r_max=3.0, radial_type='bessel', num_radial_basis=8, num_cutoff_basis=5, interaction='RealAgnosticResidualInteractionBlock', interaction_first='RealAgnosticResidualInteractionBlock', max_ell=2, correlation=2, num_interactions=2, MLP_irreps='16x0e', radial_MLP='[64, 64, 64]', hidden_irreps='16x0e', num_channels=None, max_L=None, gate='silu', scaling='rms_forces_scaling', avg_num_neighbors=1, compute_avg_num_neighbors=True, compute_stress=False, compute_forces=True, train_file='data/solvent_mace_train.xyz', valid_file=None, valid_fraction=0.05, test_file='maceTests/solvent_test.xyz', E0s='isolated', energy_key='energy', forces_key='forces', virials_key='virials', stress_key='stress', dipole_key='dipole', charges_key='charges', loss='weighted', forces_weight=100.0, swa_forces_weight=100.0, energy_weight=1.0, swa_energy_weight=1000.0, virials_weight=1.0, swa_virials_weight=10.0, stress_weight=1.0, swa_stress_weight=10.0, dipole_weight=1.0, swa_dipole_weight=1.0, config_type_weights='{"Default":1.0}', huber_delta=0.01, optimizer='adam', batch_size=5, valid_batch_size=5, lr=0.01, swa_lr=0.001, weight_decay=5e-07, amsgrad=True, scheduler='ReduceLROnPlateau', lr_factor=0.8, scheduler_patience=50, lr_scheduler_gamma=0.9993, swa=True, start_swa=15, ema=True, ema_decay=0.99, max_num_epochs=30, patience=2048, eval_interval=1, keep_checkpoints=False, restart_latest=False, save_cpu=False, clip_grad=10.0, wandb=False, wandb_project='', wandb_entity='', wandb_name='', wandb_log_hypers=['num_channels', 'max_L', 'correlation', 'lr', 'swa_lr', 'weight_decay', 'batch_size', 'max_num_epochs', 'start_swa', 'energy_weight', 'forces_weight']) 9 | 2023-09-11 19:13:31.744 INFO: Using CPU 10 | 2023-09-11 19:13:31.828 INFO: Using isolated atom energies from training file 11 | 2023-09-11 19:13:31.832 INFO: Loaded 200 training configurations from 'data/solvent_mace_train.xyz' 12 | 2023-09-11 19:13:31.833 INFO: Using random 5.0% of training set for validation 13 | 2023-09-11 19:13:31.915 INFO: Loaded 200 test configurations from 'maceTests/solvent_test.xyz' 14 | 2023-09-11 19:13:31.915 INFO: Total number of configurations: train=190, valid=10, tests=[Default: 200] 15 | 2023-09-11 19:13:31.916 INFO: AtomicNumberTable: (1, 6, 8) 16 | 2023-09-11 19:13:31.916 INFO: Atomic energies: [-10.707211383396714, -48.847445262804705, -102.57117256025786] 17 | 2023-09-11 19:13:32.070 INFO: WeightedEnergyForcesLoss(energy_weight=1.000, forces_weight=100.000) 18 | 2023-09-11 19:13:32.148 INFO: Average number of neighbors: 7.014963150024414 19 | 2023-09-11 19:13:32.148 INFO: Selected the following outputs: {'energy': True, 'forces': True, 'virials': False, 'stress': False, 'dipoles': False} 20 | 2023-09-11 19:13:32.148 INFO: Building model 21 | 2023-09-11 19:13:32.148 INFO: Hidden irreps: 16x0e 22 | 2023-09-11 19:13:33.084 INFO: Using stochastic weight averaging (after 15 epochs) with energy weight : 1000.0, forces weight : 100.0 and learning rate : 0.001 23 | 2023-09-11 19:13:33.153 INFO: ScaleShiftMACE( 24 | (node_embedding): LinearNodeEmbeddingBlock( 25 | (linear): Linear(3x0e -> 16x0e | 48 weights) 26 | ) 27 | (radial_embedding): RadialEmbeddingBlock( 28 | (bessel_fn): BesselBasis(r_max=3.0, num_basis=8, trainable=False) 29 | (cutoff_fn): PolynomialCutoff(p=5.0, r_max=3.0) 30 | ) 31 | (spherical_harmonics): SphericalHarmonics() 32 | (atomic_energies_fn): AtomicEnergiesBlock(energies=[-10.7072, -48.8474, -102.5712]) 33 | (interactions): ModuleList( 34 | (0): RealAgnosticInteractionBlock( 35 | (linear_up): Linear(16x0e -> 16x0e | 256 weights) 36 | (conv_tp): TensorProduct(16x0e x 1x0e+1x1o+1x2e -> 16x0e+16x1o+16x2e | 48 paths | 48 weights) 37 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 48] 38 | (linear): Linear(16x0e+16x1o+16x2e -> 16x0e+16x1o+16x2e | 768 weights) 39 | (skip_tp): FullyConnectedTensorProduct(16x0e+16x1o+16x2e x 3x0e -> 16x0e+16x1o+16x2e | 2304 paths | 2304 weights) 40 | (reshape): reshape_irreps() 41 | ) 42 | (1): RealAgnosticResidualInteractionBlock( 43 | (linear_up): Linear(16x0e -> 16x0e | 256 weights) 44 | (conv_tp): TensorProduct(16x0e x 1x0e+1x1o+1x2e -> 16x0e+16x1o+16x2e | 48 paths | 48 weights) 45 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 48] 46 | (linear): Linear(16x0e+16x1o+16x2e -> 16x0e+16x1o+16x2e | 768 weights) 47 | (skip_tp): FullyConnectedTensorProduct(16x0e x 3x0e -> 16x0e | 768 paths | 768 weights) 48 | (reshape): reshape_irreps() 49 | ) 50 | ) 51 | (products): ModuleList( 52 | (0-1): 2 x EquivariantProductBasisBlock( 53 | (symmetric_contractions): SymmetricContraction( 54 | (contractions): ModuleList( 55 | (0): Contraction( 56 | (contractions_weighting): ModuleList( 57 | (0): GraphModule() 58 | ) 59 | (contractions_features): ModuleList( 60 | (0): GraphModule() 61 | ) 62 | (weights): ParameterList( (0): Parameter containing: [torch.float32 of size 3x1x16]) 63 | (graph_opt_main): GraphModule() 64 | ) 65 | ) 66 | ) 67 | (linear): Linear(16x0e -> 16x0e | 256 weights) 68 | ) 69 | ) 70 | (readouts): ModuleList( 71 | (0): LinearReadoutBlock( 72 | (linear): Linear(16x0e -> 1x0e | 16 weights) 73 | ) 74 | (1): NonLinearReadoutBlock( 75 | (linear_1): Linear(16x0e -> 16x0e | 256 weights) 76 | (non_linearity): Activation [x] (16x0e -> 16x0e) 77 | (linear_2): Linear(16x0e -> 1x0e | 16 weights) 78 | ) 79 | ) 80 | (scale_shift): ScaleShiftBlock(scale=2.262043, shift=0.000000) 81 | ) 82 | 2023-09-11 19:13:33.155 INFO: Number of parameters: 29904 83 | 2023-09-11 19:13:33.155 INFO: Optimizer: Adam ( 84 | Parameter Group 0 85 | amsgrad: True 86 | betas: (0.9, 0.999) 87 | capturable: False 88 | differentiable: False 89 | eps: 1e-08 90 | foreach: None 91 | fused: None 92 | initial_lr: 0.01 93 | lr: 0.01 94 | maximize: False 95 | name: embedding 96 | swa_lr: 0.001 97 | weight_decay: 0.0 98 | 99 | Parameter Group 1 100 | amsgrad: True 101 | betas: (0.9, 0.999) 102 | capturable: False 103 | differentiable: False 104 | eps: 1e-08 105 | foreach: None 106 | fused: None 107 | initial_lr: 0.01 108 | lr: 0.01 109 | maximize: False 110 | name: interactions_decay 111 | swa_lr: 0.001 112 | weight_decay: 5e-07 113 | 114 | Parameter Group 2 115 | amsgrad: True 116 | betas: (0.9, 0.999) 117 | capturable: False 118 | differentiable: False 119 | eps: 1e-08 120 | foreach: None 121 | fused: None 122 | initial_lr: 0.01 123 | lr: 0.01 124 | maximize: False 125 | name: interactions_no_decay 126 | swa_lr: 0.001 127 | weight_decay: 0.0 128 | 129 | Parameter Group 3 130 | amsgrad: True 131 | betas: (0.9, 0.999) 132 | capturable: False 133 | differentiable: False 134 | eps: 1e-08 135 | foreach: None 136 | fused: None 137 | initial_lr: 0.01 138 | lr: 0.01 139 | maximize: False 140 | name: products 141 | swa_lr: 0.001 142 | weight_decay: 5e-07 143 | 144 | Parameter Group 4 145 | amsgrad: True 146 | betas: (0.9, 0.999) 147 | capturable: False 148 | differentiable: False 149 | eps: 1e-08 150 | foreach: None 151 | fused: None 152 | initial_lr: 0.01 153 | lr: 0.01 154 | maximize: False 155 | name: readouts 156 | swa_lr: 0.001 157 | weight_decay: 0.0 158 | ) 159 | 2023-09-11 19:13:33.155 INFO: Using gradient clipping with tolerance=10.000 160 | 2023-09-11 19:13:33.155 INFO: Started training 161 | 2023-09-11 19:13:40.252 INFO: Epoch 0: loss=93.5908, RMSE_E_per_atom=5310.8 meV, RMSE_F=807.5 meV / A 162 | 2023-09-11 19:13:42.956 INFO: Epoch 1: loss=54.4642, RMSE_E_per_atom=5033.5 meV, RMSE_F=535.2 meV / A 163 | 2023-09-11 19:13:45.110 INFO: Epoch 2: loss=42.5010, RMSE_E_per_atom=4813.3 meV, RMSE_F=437.0 meV / A 164 | 2023-09-11 19:13:47.250 INFO: Epoch 3: loss=33.0261, RMSE_E_per_atom=4649.8 meV, RMSE_F=337.7 meV / A 165 | 2023-09-11 19:13:49.395 INFO: Epoch 4: loss=27.5193, RMSE_E_per_atom=4491.1 meV, RMSE_F=274.3 meV / A 166 | 2023-09-11 19:13:51.569 INFO: Epoch 5: loss=21.5238, RMSE_E_per_atom=4053.7 meV, RMSE_F=227.0 meV / A 167 | 2023-09-11 19:13:53.695 INFO: Epoch 6: loss=18.2783, RMSE_E_per_atom=3592.3 meV, RMSE_F=227.4 meV / A 168 | 2023-09-11 19:13:55.838 INFO: Epoch 7: loss=16.5023, RMSE_E_per_atom=3158.8 meV, RMSE_F=245.3 meV / A 169 | 2023-09-11 19:13:57.989 INFO: Epoch 8: loss=15.4394, RMSE_E_per_atom=2659.1 meV, RMSE_F=274.3 meV / A 170 | 2023-09-11 19:14:00.155 INFO: Epoch 9: loss=13.7146, RMSE_E_per_atom=2229.6 meV, RMSE_F=280.5 meV / A 171 | 2023-09-11 19:14:02.335 INFO: Epoch 10: loss=12.2854, RMSE_E_per_atom=1728.9 meV, RMSE_F=288.9 meV / A 172 | 2023-09-11 19:14:04.502 INFO: Epoch 11: loss=9.9702, RMSE_E_per_atom=1382.3 meV, RMSE_F=268.7 meV / A 173 | 2023-09-11 19:14:06.651 INFO: Epoch 12: loss=8.2063, RMSE_E_per_atom=1067.5 meV, RMSE_F=251.8 meV / A 174 | 2023-09-11 19:14:08.777 INFO: Epoch 13: loss=6.8461, RMSE_E_per_atom=872.4 meV, RMSE_F=234.2 meV / A 175 | 2023-09-11 19:14:10.907 INFO: Epoch 14: loss=5.9701, RMSE_E_per_atom=729.0 meV, RMSE_F=221.5 meV / A 176 | 2023-09-11 19:14:10.916 INFO: Changing loss based on SWA 177 | 2023-09-11 19:14:13.040 INFO: Epoch 15: loss=188.1303, RMSE_E_per_atom=426.7 meV, RMSE_F=232.7 meV / A 178 | 2023-09-11 19:14:15.175 INFO: Epoch 16: loss=70.2833, RMSE_E_per_atom=254.3 meV, RMSE_F=225.4 meV / A 179 | 2023-09-11 19:14:17.307 INFO: Epoch 17: loss=29.7473, RMSE_E_per_atom=156.4 meV, RMSE_F=218.8 meV / A 180 | 2023-09-11 19:14:19.453 INFO: Epoch 18: loss=14.7928, RMSE_E_per_atom=98.9 meV, RMSE_F=213.8 meV / A 181 | 2023-09-11 19:14:21.606 INFO: Epoch 19: loss=8.9157, RMSE_E_per_atom=63.8 meV, RMSE_F=210.4 meV / A 182 | 2023-09-11 19:14:23.731 INFO: Epoch 20: loss=6.5785, RMSE_E_per_atom=43.5 meV, RMSE_F=207.1 meV / A 183 | 2023-09-11 19:14:25.886 INFO: Epoch 21: loss=5.5603, RMSE_E_per_atom=31.8 meV, RMSE_F=204.1 meV / A 184 | 2023-09-11 19:14:28.021 INFO: Epoch 22: loss=5.0870, RMSE_E_per_atom=24.2 meV, RMSE_F=202.9 meV / A 185 | 2023-09-11 19:14:30.210 INFO: Epoch 23: loss=4.8392, RMSE_E_per_atom=20.1 meV, RMSE_F=201.4 meV / A 186 | 2023-09-11 19:14:32.351 INFO: Epoch 24: loss=4.6741, RMSE_E_per_atom=17.0 meV, RMSE_F=200.2 meV / A 187 | 2023-09-11 19:14:34.486 INFO: Epoch 25: loss=4.5488, RMSE_E_per_atom=14.7 meV, RMSE_F=199.0 meV / A 188 | 2023-09-11 19:14:36.624 INFO: Epoch 26: loss=4.3575, RMSE_E_per_atom=13.0 meV, RMSE_F=195.9 meV / A 189 | 2023-09-11 19:14:38.843 INFO: Epoch 27: loss=4.2899, RMSE_E_per_atom=12.3 meV, RMSE_F=194.7 meV / A 190 | 2023-09-11 19:14:40.976 INFO: Epoch 28: loss=4.2099, RMSE_E_per_atom=11.7 meV, RMSE_F=193.1 meV / A 191 | 2023-09-11 19:14:43.122 INFO: Epoch 29: loss=4.1467, RMSE_E_per_atom=11.3 meV, RMSE_F=191.9 meV / A 192 | 2023-09-11 19:14:43.132 INFO: Training complete 193 | 2023-09-11 19:14:43.133 INFO: Computing metrics for training, validation, and test sets 194 | 2023-09-11 19:14:43.134 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-14.pt 195 | 2023-09-11 19:14:43.144 INFO: Loaded model from epoch 14 196 | 2023-09-11 19:14:43.241 INFO: Evaluating train ... 197 | 2023-09-11 19:14:44.075 INFO: Evaluating valid ... 198 | 2023-09-11 19:14:44.288 INFO: Evaluating Default ... 199 | 2023-09-11 19:14:45.164 INFO: 200 | +-------------+---------------------+------------------+-------------------+ 201 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 202 | +-------------+---------------------+------------------+-------------------+ 203 | | train | 733.5 | 273.4 | 12.09 | 204 | | valid | 729.0 | 221.5 | 17.17 | 205 | | Default | 749.3 | 159.4 | 5.87 | 206 | +-------------+---------------------+------------------+-------------------+ 207 | 2023-09-11 19:14:45.165 INFO: Saving model to checkpoints/model_run-1234.model 208 | 2023-09-11 19:14:45.212 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-29_swa.pt 209 | 2023-09-11 19:14:45.222 INFO: Loaded model from epoch 29 210 | 2023-09-11 19:14:45.320 INFO: Evaluating train ... 211 | 2023-09-11 19:14:46.160 INFO: Evaluating valid ... 212 | 2023-09-11 19:14:46.376 INFO: Evaluating Default ... 213 | 2023-09-11 19:14:47.263 INFO: 214 | +-------------+---------------------+------------------+-------------------+ 215 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 216 | +-------------+---------------------+------------------+-------------------+ 217 | | train | 9.8 | 230.8 | 10.20 | 218 | | valid | 11.3 | 191.9 | 14.88 | 219 | | Default | 1.7 | 33.9 | 1.25 | 220 | +-------------+---------------------+------------------+-------------------+ 221 | 2023-09-11 19:14:47.263 INFO: Saving model to checkpoints/model_run-1234_swa.model 222 | 2023-09-11 19:14:47.309 INFO: Done 223 | 2023-09-11 19:19:36.834 INFO: MACE version: 0.2.0 224 | 2023-09-11 19:19:36.834 INFO: Configuration: Namespace(name='model', seed=1234, log_dir='logs', model_dir='.', checkpoints_dir='checkpoints', results_dir='results', downloads_dir='downloads', device='cpu', default_dtype='float32', log_level='INFO', error_table='PerAtomRMSE', model='MACE', r_max=3.0, radial_type='bessel', num_radial_basis=8, num_cutoff_basis=5, interaction='RealAgnosticResidualInteractionBlock', interaction_first='RealAgnosticResidualInteractionBlock', max_ell=2, correlation=2, num_interactions=2, MLP_irreps='16x0e', radial_MLP='[64, 64, 64]', hidden_irreps='16x0e', num_channels=None, max_L=None, gate='silu', scaling='rms_forces_scaling', avg_num_neighbors=1, compute_avg_num_neighbors=True, compute_stress=False, compute_forces=True, train_file='data/solvent_mace_train.xyz', valid_file=None, valid_fraction=0.05, test_file='maceTests/solvent_test.xyz', E0s='isolated', energy_key='energy', forces_key='forces', virials_key='virials', stress_key='stress', dipole_key='dipole', charges_key='charges', loss='weighted', forces_weight=100.0, swa_forces_weight=100.0, energy_weight=1.0, swa_energy_weight=1000.0, virials_weight=1.0, swa_virials_weight=10.0, stress_weight=1.0, swa_stress_weight=10.0, dipole_weight=1.0, swa_dipole_weight=1.0, config_type_weights='{"Default":1.0}', huber_delta=0.01, optimizer='adam', batch_size=5, valid_batch_size=5, lr=0.01, swa_lr=0.001, weight_decay=5e-07, amsgrad=True, scheduler='ReduceLROnPlateau', lr_factor=0.8, scheduler_patience=50, lr_scheduler_gamma=0.9993, swa=True, start_swa=15, ema=True, ema_decay=0.99, max_num_epochs=30, patience=2048, eval_interval=1, keep_checkpoints=False, restart_latest=False, save_cpu=False, clip_grad=10.0, wandb=False, wandb_project='', wandb_entity='', wandb_name='', wandb_log_hypers=['num_channels', 'max_L', 'correlation', 'lr', 'swa_lr', 'weight_decay', 'batch_size', 'max_num_epochs', 'start_swa', 'energy_weight', 'forces_weight']) 225 | 2023-09-11 19:19:36.835 INFO: Using CPU 226 | 2023-09-11 19:19:36.919 INFO: Using isolated atom energies from training file 227 | 2023-09-11 19:19:36.924 INFO: Loaded 200 training configurations from 'data/solvent_mace_train.xyz' 228 | 2023-09-11 19:19:36.924 INFO: Using random 5.0% of training set for validation 229 | 2023-09-11 19:19:37.000 INFO: Loaded 200 test configurations from 'maceTests/solvent_test.xyz' 230 | 2023-09-11 19:19:37.000 INFO: Total number of configurations: train=190, valid=10, tests=[Default: 200] 231 | 2023-09-11 19:19:37.001 INFO: AtomicNumberTable: (1, 6, 8) 232 | 2023-09-11 19:19:37.001 INFO: Atomic energies: [-10.707211383396714, -48.847445262804705, -102.57117256025786] 233 | 2023-09-11 19:19:37.119 INFO: WeightedEnergyForcesLoss(energy_weight=1.000, forces_weight=100.000) 234 | 2023-09-11 19:19:37.182 INFO: Average number of neighbors: 7.014963150024414 235 | 2023-09-11 19:19:37.182 INFO: Selected the following outputs: {'energy': True, 'forces': True, 'virials': False, 'stress': False, 'dipoles': False} 236 | 2023-09-11 19:19:37.182 INFO: Building model 237 | 2023-09-11 19:19:37.182 INFO: Hidden irreps: 16x0e 238 | 2023-09-11 19:19:38.021 INFO: Using stochastic weight averaging (after 15 epochs) with energy weight : 1000.0, forces weight : 100.0 and learning rate : 0.001 239 | 2023-09-11 19:19:38.084 INFO: ScaleShiftMACE( 240 | (node_embedding): LinearNodeEmbeddingBlock( 241 | (linear): Linear(3x0e -> 16x0e | 48 weights) 242 | ) 243 | (radial_embedding): RadialEmbeddingBlock( 244 | (bessel_fn): BesselBasis(r_max=3.0, num_basis=8, trainable=False) 245 | (cutoff_fn): PolynomialCutoff(p=5.0, r_max=3.0) 246 | ) 247 | (spherical_harmonics): SphericalHarmonics() 248 | (atomic_energies_fn): AtomicEnergiesBlock(energies=[-10.7072, -48.8474, -102.5712]) 249 | (interactions): ModuleList( 250 | (0): RealAgnosticInteractionBlock( 251 | (linear_up): Linear(16x0e -> 16x0e | 256 weights) 252 | (conv_tp): TensorProduct(16x0e x 1x0e+1x1o+1x2e -> 16x0e+16x1o+16x2e | 48 paths | 48 weights) 253 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 48] 254 | (linear): Linear(16x0e+16x1o+16x2e -> 16x0e+16x1o+16x2e | 768 weights) 255 | (skip_tp): FullyConnectedTensorProduct(16x0e+16x1o+16x2e x 3x0e -> 16x0e+16x1o+16x2e | 2304 paths | 2304 weights) 256 | (reshape): reshape_irreps() 257 | ) 258 | (1): RealAgnosticResidualInteractionBlock( 259 | (linear_up): Linear(16x0e -> 16x0e | 256 weights) 260 | (conv_tp): TensorProduct(16x0e x 1x0e+1x1o+1x2e -> 16x0e+16x1o+16x2e | 48 paths | 48 weights) 261 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 48] 262 | (linear): Linear(16x0e+16x1o+16x2e -> 16x0e+16x1o+16x2e | 768 weights) 263 | (skip_tp): FullyConnectedTensorProduct(16x0e x 3x0e -> 16x0e | 768 paths | 768 weights) 264 | (reshape): reshape_irreps() 265 | ) 266 | ) 267 | (products): ModuleList( 268 | (0-1): 2 x EquivariantProductBasisBlock( 269 | (symmetric_contractions): SymmetricContraction( 270 | (contractions): ModuleList( 271 | (0): Contraction( 272 | (contractions_weighting): ModuleList( 273 | (0): GraphModule() 274 | ) 275 | (contractions_features): ModuleList( 276 | (0): GraphModule() 277 | ) 278 | (weights): ParameterList( (0): Parameter containing: [torch.float32 of size 3x1x16]) 279 | (graph_opt_main): GraphModule() 280 | ) 281 | ) 282 | ) 283 | (linear): Linear(16x0e -> 16x0e | 256 weights) 284 | ) 285 | ) 286 | (readouts): ModuleList( 287 | (0): LinearReadoutBlock( 288 | (linear): Linear(16x0e -> 1x0e | 16 weights) 289 | ) 290 | (1): NonLinearReadoutBlock( 291 | (linear_1): Linear(16x0e -> 16x0e | 256 weights) 292 | (non_linearity): Activation [x] (16x0e -> 16x0e) 293 | (linear_2): Linear(16x0e -> 1x0e | 16 weights) 294 | ) 295 | ) 296 | (scale_shift): ScaleShiftBlock(scale=2.262043, shift=0.000000) 297 | ) 298 | 2023-09-11 19:19:38.085 INFO: Number of parameters: 29904 299 | 2023-09-11 19:19:38.085 INFO: Optimizer: Adam ( 300 | Parameter Group 0 301 | amsgrad: True 302 | betas: (0.9, 0.999) 303 | capturable: False 304 | differentiable: False 305 | eps: 1e-08 306 | foreach: None 307 | fused: None 308 | initial_lr: 0.01 309 | lr: 0.01 310 | maximize: False 311 | name: embedding 312 | swa_lr: 0.001 313 | weight_decay: 0.0 314 | 315 | Parameter Group 1 316 | amsgrad: True 317 | betas: (0.9, 0.999) 318 | capturable: False 319 | differentiable: False 320 | eps: 1e-08 321 | foreach: None 322 | fused: None 323 | initial_lr: 0.01 324 | lr: 0.01 325 | maximize: False 326 | name: interactions_decay 327 | swa_lr: 0.001 328 | weight_decay: 5e-07 329 | 330 | Parameter Group 2 331 | amsgrad: True 332 | betas: (0.9, 0.999) 333 | capturable: False 334 | differentiable: False 335 | eps: 1e-08 336 | foreach: None 337 | fused: None 338 | initial_lr: 0.01 339 | lr: 0.01 340 | maximize: False 341 | name: interactions_no_decay 342 | swa_lr: 0.001 343 | weight_decay: 0.0 344 | 345 | Parameter Group 3 346 | amsgrad: True 347 | betas: (0.9, 0.999) 348 | capturable: False 349 | differentiable: False 350 | eps: 1e-08 351 | foreach: None 352 | fused: None 353 | initial_lr: 0.01 354 | lr: 0.01 355 | maximize: False 356 | name: products 357 | swa_lr: 0.001 358 | weight_decay: 5e-07 359 | 360 | Parameter Group 4 361 | amsgrad: True 362 | betas: (0.9, 0.999) 363 | capturable: False 364 | differentiable: False 365 | eps: 1e-08 366 | foreach: None 367 | fused: None 368 | initial_lr: 0.01 369 | lr: 0.01 370 | maximize: False 371 | name: readouts 372 | swa_lr: 0.001 373 | weight_decay: 0.0 374 | ) 375 | 2023-09-11 19:19:38.085 INFO: Using gradient clipping with tolerance=10.000 376 | 2023-09-11 19:19:38.085 INFO: Started training 377 | 2023-09-11 19:19:45.080 INFO: Epoch 0: loss=93.5908, RMSE_E_per_atom=5310.8 meV, RMSE_F=807.5 meV / A 378 | 2023-09-11 19:19:47.782 INFO: Epoch 1: loss=54.4642, RMSE_E_per_atom=5033.5 meV, RMSE_F=535.2 meV / A 379 | 2023-09-11 19:19:49.932 INFO: Epoch 2: loss=42.5010, RMSE_E_per_atom=4813.3 meV, RMSE_F=437.0 meV / A 380 | 2023-09-11 19:19:52.075 INFO: Epoch 3: loss=33.0261, RMSE_E_per_atom=4649.8 meV, RMSE_F=337.7 meV / A 381 | 2023-09-11 19:19:54.215 INFO: Epoch 4: loss=27.5193, RMSE_E_per_atom=4491.1 meV, RMSE_F=274.3 meV / A 382 | 2023-09-11 19:19:56.358 INFO: Epoch 5: loss=21.5238, RMSE_E_per_atom=4053.7 meV, RMSE_F=227.0 meV / A 383 | 2023-09-11 19:19:58.516 INFO: Epoch 6: loss=18.2783, RMSE_E_per_atom=3592.3 meV, RMSE_F=227.4 meV / A 384 | 2023-09-11 19:20:00.661 INFO: Epoch 7: loss=16.5023, RMSE_E_per_atom=3158.8 meV, RMSE_F=245.3 meV / A 385 | 2023-09-11 19:20:02.797 INFO: Epoch 8: loss=15.4394, RMSE_E_per_atom=2659.1 meV, RMSE_F=274.3 meV / A 386 | 2023-09-11 19:20:04.924 INFO: Epoch 9: loss=13.7146, RMSE_E_per_atom=2229.6 meV, RMSE_F=280.5 meV / A 387 | 2023-09-11 19:20:07.052 INFO: Epoch 10: loss=12.2854, RMSE_E_per_atom=1728.9 meV, RMSE_F=288.9 meV / A 388 | 2023-09-11 19:20:09.180 INFO: Epoch 11: loss=9.9702, RMSE_E_per_atom=1382.3 meV, RMSE_F=268.7 meV / A 389 | 2023-09-11 19:20:11.307 INFO: Epoch 12: loss=8.2063, RMSE_E_per_atom=1067.5 meV, RMSE_F=251.8 meV / A 390 | 2023-09-11 19:20:13.432 INFO: Epoch 13: loss=6.8461, RMSE_E_per_atom=872.4 meV, RMSE_F=234.2 meV / A 391 | 2023-09-11 19:20:15.571 INFO: Epoch 14: loss=5.9701, RMSE_E_per_atom=729.0 meV, RMSE_F=221.5 meV / A 392 | 2023-09-11 19:20:15.579 INFO: Changing loss based on SWA 393 | 2023-09-11 19:20:17.724 INFO: Epoch 15: loss=188.1303, RMSE_E_per_atom=426.7 meV, RMSE_F=232.7 meV / A 394 | 2023-09-11 19:20:19.859 INFO: Epoch 16: loss=70.2833, RMSE_E_per_atom=254.3 meV, RMSE_F=225.4 meV / A 395 | 2023-09-11 19:20:21.989 INFO: Epoch 17: loss=29.7473, RMSE_E_per_atom=156.4 meV, RMSE_F=218.8 meV / A 396 | 2023-09-11 19:20:24.125 INFO: Epoch 18: loss=14.7928, RMSE_E_per_atom=98.9 meV, RMSE_F=213.8 meV / A 397 | 2023-09-11 19:20:26.278 INFO: Epoch 19: loss=8.9157, RMSE_E_per_atom=63.8 meV, RMSE_F=210.4 meV / A 398 | 2023-09-11 19:20:28.424 INFO: Epoch 20: loss=6.5785, RMSE_E_per_atom=43.5 meV, RMSE_F=207.1 meV / A 399 | 2023-09-11 19:20:30.555 INFO: Epoch 21: loss=5.5603, RMSE_E_per_atom=31.8 meV, RMSE_F=204.1 meV / A 400 | 2023-09-11 19:20:32.701 INFO: Epoch 22: loss=5.0870, RMSE_E_per_atom=24.2 meV, RMSE_F=202.9 meV / A 401 | 2023-09-11 19:20:34.884 INFO: Epoch 23: loss=4.8392, RMSE_E_per_atom=20.1 meV, RMSE_F=201.4 meV / A 402 | 2023-09-11 19:20:37.018 INFO: Epoch 24: loss=4.6741, RMSE_E_per_atom=17.0 meV, RMSE_F=200.2 meV / A 403 | 2023-09-11 19:20:39.168 INFO: Epoch 25: loss=4.5488, RMSE_E_per_atom=14.7 meV, RMSE_F=199.0 meV / A 404 | 2023-09-11 19:20:41.314 INFO: Epoch 26: loss=4.3575, RMSE_E_per_atom=13.0 meV, RMSE_F=195.9 meV / A 405 | 2023-09-11 19:20:43.458 INFO: Epoch 27: loss=4.2899, RMSE_E_per_atom=12.3 meV, RMSE_F=194.7 meV / A 406 | 2023-09-11 19:20:45.592 INFO: Epoch 28: loss=4.2099, RMSE_E_per_atom=11.7 meV, RMSE_F=193.1 meV / A 407 | 2023-09-11 19:20:47.729 INFO: Epoch 29: loss=4.1467, RMSE_E_per_atom=11.3 meV, RMSE_F=191.9 meV / A 408 | 2023-09-11 19:20:47.738 INFO: Training complete 409 | 2023-09-11 19:20:47.739 INFO: Computing metrics for training, validation, and test sets 410 | 2023-09-11 19:20:47.740 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-14.pt 411 | 2023-09-11 19:20:47.750 INFO: Loaded model from epoch 14 412 | 2023-09-11 19:20:47.847 INFO: Evaluating train ... 413 | 2023-09-11 19:20:48.682 INFO: Evaluating valid ... 414 | 2023-09-11 19:20:48.915 INFO: Evaluating Default ... 415 | 2023-09-11 19:20:49.808 INFO: 416 | +-------------+---------------------+------------------+-------------------+ 417 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 418 | +-------------+---------------------+------------------+-------------------+ 419 | | train | 733.5 | 273.4 | 12.09 | 420 | | valid | 729.0 | 221.5 | 17.17 | 421 | | Default | 748.3 | 160.6 | 5.91 | 422 | +-------------+---------------------+------------------+-------------------+ 423 | 2023-09-11 19:20:49.808 INFO: Saving model to checkpoints/model_run-1234.model 424 | 2023-09-11 19:20:49.857 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-29_swa.pt 425 | 2023-09-11 19:20:49.867 INFO: Loaded model from epoch 29 426 | 2023-09-11 19:20:49.965 INFO: Evaluating train ... 427 | 2023-09-11 19:20:50.814 INFO: Evaluating valid ... 428 | 2023-09-11 19:20:51.046 INFO: Evaluating Default ... 429 | 2023-09-11 19:20:51.926 INFO: 430 | +-------------+---------------------+------------------+-------------------+ 431 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 432 | +-------------+---------------------+------------------+-------------------+ 433 | | train | 9.8 | 230.8 | 10.20 | 434 | | valid | 11.3 | 191.9 | 14.88 | 435 | | Default | 0.0 | 0.0 | 0.00 | 436 | +-------------+---------------------+------------------+-------------------+ 437 | 2023-09-11 19:20:51.926 INFO: Saving model to checkpoints/model_run-1234_swa.model 438 | 2023-09-11 19:20:51.972 INFO: Done 439 | 2023-09-11 19:24:48.910 INFO: MACE version: 0.2.0 440 | 2023-09-11 19:24:48.910 INFO: Configuration: Namespace(name='model', seed=1234, log_dir='logs', model_dir='.', checkpoints_dir='checkpoints', results_dir='results', downloads_dir='downloads', device='cpu', default_dtype='float32', log_level='INFO', error_table='PerAtomRMSE', model='MACE', r_max=3.0, radial_type='bessel', num_radial_basis=8, num_cutoff_basis=5, interaction='RealAgnosticResidualInteractionBlock', interaction_first='RealAgnosticResidualInteractionBlock', max_ell=2, correlation=2, num_interactions=2, MLP_irreps='16x0e', radial_MLP='[64, 64, 64]', hidden_irreps='16x0e', num_channels=None, max_L=None, gate='silu', scaling='rms_forces_scaling', avg_num_neighbors=1, compute_avg_num_neighbors=True, compute_stress=False, compute_forces=True, train_file='data/solvent_mace_train.xyz', valid_file=None, valid_fraction=0.05, test_file='maceTests/solvent_test.xyz', E0s='isolated', energy_key='energy', forces_key='forces', virials_key='virials', stress_key='stress', dipole_key='dipole', charges_key='charges', loss='weighted', forces_weight=100.0, swa_forces_weight=100.0, energy_weight=1.0, swa_energy_weight=1000.0, virials_weight=1.0, swa_virials_weight=10.0, stress_weight=1.0, swa_stress_weight=10.0, dipole_weight=1.0, swa_dipole_weight=1.0, config_type_weights='{"Default":1.0}', huber_delta=0.01, optimizer='adam', batch_size=5, valid_batch_size=5, lr=0.01, swa_lr=0.001, weight_decay=5e-07, amsgrad=True, scheduler='ReduceLROnPlateau', lr_factor=0.8, scheduler_patience=50, lr_scheduler_gamma=0.9993, swa=True, start_swa=15, ema=True, ema_decay=0.99, max_num_epochs=30, patience=2048, eval_interval=1, keep_checkpoints=False, restart_latest=False, save_cpu=False, clip_grad=10.0, wandb=False, wandb_project='', wandb_entity='', wandb_name='', wandb_log_hypers=['num_channels', 'max_L', 'correlation', 'lr', 'swa_lr', 'weight_decay', 'batch_size', 'max_num_epochs', 'start_swa', 'energy_weight', 'forces_weight']) 441 | 2023-09-11 19:24:48.910 INFO: Using CPU 442 | 2023-09-11 19:24:48.995 INFO: Using isolated atom energies from training file 443 | 2023-09-11 19:24:49.000 INFO: Loaded 200 training configurations from 'data/solvent_mace_train.xyz' 444 | 2023-09-11 19:24:49.000 INFO: Using random 5.0% of training set for validation 445 | 2023-09-11 19:24:49.077 INFO: Loaded 200 test configurations from 'maceTests/solvent_test.xyz' 446 | 2023-09-11 19:24:49.077 INFO: Total number of configurations: train=190, valid=10, tests=[Default: 200] 447 | 2023-09-11 19:24:49.078 INFO: AtomicNumberTable: (1, 6, 8) 448 | 2023-09-11 19:24:49.078 INFO: Atomic energies: [-10.707211383396714, -48.847445262804705, -102.57117256025786] 449 | 2023-09-11 19:24:49.196 INFO: WeightedEnergyForcesLoss(energy_weight=1.000, forces_weight=100.000) 450 | 2023-09-11 19:24:49.259 INFO: Average number of neighbors: 7.014963150024414 451 | 2023-09-11 19:24:49.259 INFO: Selected the following outputs: {'energy': True, 'forces': True, 'virials': False, 'stress': False, 'dipoles': False} 452 | 2023-09-11 19:24:49.259 INFO: Building model 453 | 2023-09-11 19:24:49.260 INFO: Hidden irreps: 16x0e 454 | 2023-09-11 19:24:50.102 INFO: Using stochastic weight averaging (after 15 epochs) with energy weight : 1000.0, forces weight : 100.0 and learning rate : 0.001 455 | 2023-09-11 19:24:50.164 INFO: ScaleShiftMACE( 456 | (node_embedding): LinearNodeEmbeddingBlock( 457 | (linear): Linear(3x0e -> 16x0e | 48 weights) 458 | ) 459 | (radial_embedding): RadialEmbeddingBlock( 460 | (bessel_fn): BesselBasis(r_max=3.0, num_basis=8, trainable=False) 461 | (cutoff_fn): PolynomialCutoff(p=5.0, r_max=3.0) 462 | ) 463 | (spherical_harmonics): SphericalHarmonics() 464 | (atomic_energies_fn): AtomicEnergiesBlock(energies=[-10.7072, -48.8474, -102.5712]) 465 | (interactions): ModuleList( 466 | (0): RealAgnosticInteractionBlock( 467 | (linear_up): Linear(16x0e -> 16x0e | 256 weights) 468 | (conv_tp): TensorProduct(16x0e x 1x0e+1x1o+1x2e -> 16x0e+16x1o+16x2e | 48 paths | 48 weights) 469 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 48] 470 | (linear): Linear(16x0e+16x1o+16x2e -> 16x0e+16x1o+16x2e | 768 weights) 471 | (skip_tp): FullyConnectedTensorProduct(16x0e+16x1o+16x2e x 3x0e -> 16x0e+16x1o+16x2e | 2304 paths | 2304 weights) 472 | (reshape): reshape_irreps() 473 | ) 474 | (1): RealAgnosticResidualInteractionBlock( 475 | (linear_up): Linear(16x0e -> 16x0e | 256 weights) 476 | (conv_tp): TensorProduct(16x0e x 1x0e+1x1o+1x2e -> 16x0e+16x1o+16x2e | 48 paths | 48 weights) 477 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 48] 478 | (linear): Linear(16x0e+16x1o+16x2e -> 16x0e+16x1o+16x2e | 768 weights) 479 | (skip_tp): FullyConnectedTensorProduct(16x0e x 3x0e -> 16x0e | 768 paths | 768 weights) 480 | (reshape): reshape_irreps() 481 | ) 482 | ) 483 | (products): ModuleList( 484 | (0-1): 2 x EquivariantProductBasisBlock( 485 | (symmetric_contractions): SymmetricContraction( 486 | (contractions): ModuleList( 487 | (0): Contraction( 488 | (contractions_weighting): ModuleList( 489 | (0): GraphModule() 490 | ) 491 | (contractions_features): ModuleList( 492 | (0): GraphModule() 493 | ) 494 | (weights): ParameterList( (0): Parameter containing: [torch.float32 of size 3x1x16]) 495 | (graph_opt_main): GraphModule() 496 | ) 497 | ) 498 | ) 499 | (linear): Linear(16x0e -> 16x0e | 256 weights) 500 | ) 501 | ) 502 | (readouts): ModuleList( 503 | (0): LinearReadoutBlock( 504 | (linear): Linear(16x0e -> 1x0e | 16 weights) 505 | ) 506 | (1): NonLinearReadoutBlock( 507 | (linear_1): Linear(16x0e -> 16x0e | 256 weights) 508 | (non_linearity): Activation [x] (16x0e -> 16x0e) 509 | (linear_2): Linear(16x0e -> 1x0e | 16 weights) 510 | ) 511 | ) 512 | (scale_shift): ScaleShiftBlock(scale=2.262043, shift=0.000000) 513 | ) 514 | 2023-09-11 19:24:50.166 INFO: Number of parameters: 29904 515 | 2023-09-11 19:24:50.166 INFO: Optimizer: Adam ( 516 | Parameter Group 0 517 | amsgrad: True 518 | betas: (0.9, 0.999) 519 | capturable: False 520 | differentiable: False 521 | eps: 1e-08 522 | foreach: None 523 | fused: None 524 | initial_lr: 0.01 525 | lr: 0.01 526 | maximize: False 527 | name: embedding 528 | swa_lr: 0.001 529 | weight_decay: 0.0 530 | 531 | Parameter Group 1 532 | amsgrad: True 533 | betas: (0.9, 0.999) 534 | capturable: False 535 | differentiable: False 536 | eps: 1e-08 537 | foreach: None 538 | fused: None 539 | initial_lr: 0.01 540 | lr: 0.01 541 | maximize: False 542 | name: interactions_decay 543 | swa_lr: 0.001 544 | weight_decay: 5e-07 545 | 546 | Parameter Group 2 547 | amsgrad: True 548 | betas: (0.9, 0.999) 549 | capturable: False 550 | differentiable: False 551 | eps: 1e-08 552 | foreach: None 553 | fused: None 554 | initial_lr: 0.01 555 | lr: 0.01 556 | maximize: False 557 | name: interactions_no_decay 558 | swa_lr: 0.001 559 | weight_decay: 0.0 560 | 561 | Parameter Group 3 562 | amsgrad: True 563 | betas: (0.9, 0.999) 564 | capturable: False 565 | differentiable: False 566 | eps: 1e-08 567 | foreach: None 568 | fused: None 569 | initial_lr: 0.01 570 | lr: 0.01 571 | maximize: False 572 | name: products 573 | swa_lr: 0.001 574 | weight_decay: 5e-07 575 | 576 | Parameter Group 4 577 | amsgrad: True 578 | betas: (0.9, 0.999) 579 | capturable: False 580 | differentiable: False 581 | eps: 1e-08 582 | foreach: None 583 | fused: None 584 | initial_lr: 0.01 585 | lr: 0.01 586 | maximize: False 587 | name: readouts 588 | swa_lr: 0.001 589 | weight_decay: 0.0 590 | ) 591 | 2023-09-11 19:24:50.166 INFO: Using gradient clipping with tolerance=10.000 592 | 2023-09-11 19:24:50.166 INFO: Started training 593 | 2023-09-11 19:24:57.162 INFO: Epoch 0: loss=93.5908, RMSE_E_per_atom=5310.8 meV, RMSE_F=807.5 meV / A 594 | 2023-09-11 19:24:59.850 INFO: Epoch 1: loss=54.4642, RMSE_E_per_atom=5033.5 meV, RMSE_F=535.2 meV / A 595 | 2023-09-11 19:25:02.009 INFO: Epoch 2: loss=42.5010, RMSE_E_per_atom=4813.3 meV, RMSE_F=437.0 meV / A 596 | 2023-09-11 19:25:04.146 INFO: Epoch 3: loss=33.0261, RMSE_E_per_atom=4649.8 meV, RMSE_F=337.7 meV / A 597 | 2023-09-11 19:25:06.274 INFO: Epoch 4: loss=27.5193, RMSE_E_per_atom=4491.1 meV, RMSE_F=274.3 meV / A 598 | 2023-09-11 19:25:08.428 INFO: Epoch 5: loss=21.5238, RMSE_E_per_atom=4053.7 meV, RMSE_F=227.0 meV / A 599 | 2023-09-11 19:25:10.569 INFO: Epoch 6: loss=18.2783, RMSE_E_per_atom=3592.3 meV, RMSE_F=227.4 meV / A 600 | 2023-09-11 19:25:12.714 INFO: Epoch 7: loss=16.5023, RMSE_E_per_atom=3158.8 meV, RMSE_F=245.3 meV / A 601 | 2023-09-11 19:25:14.861 INFO: Epoch 8: loss=15.4394, RMSE_E_per_atom=2659.1 meV, RMSE_F=274.3 meV / A 602 | 2023-09-11 19:25:17.013 INFO: Epoch 9: loss=13.7146, RMSE_E_per_atom=2229.6 meV, RMSE_F=280.5 meV / A 603 | 2023-09-11 19:25:19.156 INFO: Epoch 10: loss=12.2854, RMSE_E_per_atom=1728.9 meV, RMSE_F=288.9 meV / A 604 | 2023-09-11 19:25:21.278 INFO: Epoch 11: loss=9.9702, RMSE_E_per_atom=1382.3 meV, RMSE_F=268.7 meV / A 605 | 2023-09-11 19:25:23.401 INFO: Epoch 12: loss=8.2063, RMSE_E_per_atom=1067.5 meV, RMSE_F=251.8 meV / A 606 | 2023-09-11 19:25:25.527 INFO: Epoch 13: loss=6.8461, RMSE_E_per_atom=872.4 meV, RMSE_F=234.2 meV / A 607 | 2023-09-11 19:25:27.657 INFO: Epoch 14: loss=5.9701, RMSE_E_per_atom=729.0 meV, RMSE_F=221.5 meV / A 608 | 2023-09-11 19:25:27.666 INFO: Changing loss based on SWA 609 | 2023-09-11 19:25:29.784 INFO: Epoch 15: loss=188.1303, RMSE_E_per_atom=426.7 meV, RMSE_F=232.7 meV / A 610 | 2023-09-11 19:25:31.904 INFO: Epoch 16: loss=70.2833, RMSE_E_per_atom=254.3 meV, RMSE_F=225.4 meV / A 611 | 2023-09-11 19:25:34.042 INFO: Epoch 17: loss=29.7473, RMSE_E_per_atom=156.4 meV, RMSE_F=218.8 meV / A 612 | 2023-09-11 19:25:36.166 INFO: Epoch 18: loss=14.7928, RMSE_E_per_atom=98.9 meV, RMSE_F=213.8 meV / A 613 | 2023-09-11 19:25:38.310 INFO: Epoch 19: loss=8.9157, RMSE_E_per_atom=63.8 meV, RMSE_F=210.4 meV / A 614 | 2023-09-11 19:25:40.449 INFO: Epoch 20: loss=6.5785, RMSE_E_per_atom=43.5 meV, RMSE_F=207.1 meV / A 615 | 2023-09-11 19:25:42.639 INFO: Epoch 21: loss=5.5603, RMSE_E_per_atom=31.8 meV, RMSE_F=204.1 meV / A 616 | 2023-09-11 19:25:44.847 INFO: Epoch 22: loss=5.0870, RMSE_E_per_atom=24.2 meV, RMSE_F=202.9 meV / A 617 | 2023-09-11 19:25:47.044 INFO: Epoch 23: loss=4.8392, RMSE_E_per_atom=20.1 meV, RMSE_F=201.4 meV / A 618 | 2023-09-11 19:25:49.205 INFO: Epoch 24: loss=4.6741, RMSE_E_per_atom=17.0 meV, RMSE_F=200.2 meV / A 619 | 2023-09-11 19:25:51.366 INFO: Epoch 25: loss=4.5488, RMSE_E_per_atom=14.7 meV, RMSE_F=199.0 meV / A 620 | 2023-09-11 19:25:53.503 INFO: Epoch 26: loss=4.3575, RMSE_E_per_atom=13.0 meV, RMSE_F=195.9 meV / A 621 | 2023-09-11 19:25:55.626 INFO: Epoch 27: loss=4.2899, RMSE_E_per_atom=12.3 meV, RMSE_F=194.7 meV / A 622 | 2023-09-11 19:25:57.752 INFO: Epoch 28: loss=4.2099, RMSE_E_per_atom=11.7 meV, RMSE_F=193.1 meV / A 623 | 2023-09-11 19:25:59.887 INFO: Epoch 29: loss=4.1467, RMSE_E_per_atom=11.3 meV, RMSE_F=191.9 meV / A 624 | 2023-09-11 19:25:59.896 INFO: Training complete 625 | 2023-09-11 19:25:59.897 INFO: Computing metrics for training, validation, and test sets 626 | 2023-09-11 19:25:59.898 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-14.pt 627 | 2023-09-11 19:25:59.908 INFO: Loaded model from epoch 14 628 | 2023-09-11 19:26:00.007 INFO: Evaluating train ... 629 | 2023-09-11 19:26:00.847 INFO: Evaluating valid ... 630 | 2023-09-11 19:26:01.070 INFO: Evaluating Default ... 631 | 2023-09-11 19:26:01.970 INFO: 632 | +-------------+---------------------+------------------+-------------------+ 633 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 634 | +-------------+---------------------+------------------+-------------------+ 635 | | train | 733.5 | 273.4 | 12.09 | 636 | | valid | 729.0 | 221.5 | 17.17 | 637 | | Default | 748.3 | 160.6 | 5.91 | 638 | +-------------+---------------------+------------------+-------------------+ 639 | 2023-09-11 19:26:01.971 INFO: Saving model to checkpoints/model_run-1234.model 640 | 2023-09-11 19:26:02.019 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-29_swa.pt 641 | 2023-09-11 19:26:02.029 INFO: Loaded model from epoch 29 642 | 2023-09-11 19:26:02.128 INFO: Evaluating train ... 643 | 2023-09-11 19:26:02.971 INFO: Evaluating valid ... 644 | 2023-09-11 19:26:03.203 INFO: Evaluating Default ... 645 | 2023-09-11 19:26:04.082 INFO: 646 | +-------------+---------------------+------------------+-------------------+ 647 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 648 | +-------------+---------------------+------------------+-------------------+ 649 | | train | 9.8 | 230.8 | 10.20 | 650 | | valid | 11.3 | 191.9 | 14.88 | 651 | | Default | 0.0 | 0.0 | 0.00 | 652 | +-------------+---------------------+------------------+-------------------+ 653 | 2023-09-11 19:26:04.082 INFO: Saving model to checkpoints/model_run-1234_swa.model 654 | 2023-09-11 19:26:04.129 INFO: Done 655 | 2023-09-11 20:02:42.204 INFO: MACE version: 0.2.0 656 | 2023-09-11 20:02:42.214 INFO: Configuration: Namespace(name='model', seed=1234, log_dir='logs', model_dir='.', checkpoints_dir='checkpoints', results_dir='results', downloads_dir='downloads', device='cpu', default_dtype='float32', log_level='INFO', error_table='PerAtomRMSE', model='MACE', r_max=3.0, radial_type='bessel', num_radial_basis=8, num_cutoff_basis=5, interaction='RealAgnosticResidualInteractionBlock', interaction_first='RealAgnosticResidualInteractionBlock', max_ell=2, correlation=2, num_interactions=2, MLP_irreps='16x0e', radial_MLP='[64, 64, 64]', hidden_irreps='32x0e', num_channels=None, max_L=None, gate='silu', scaling='rms_forces_scaling', avg_num_neighbors=1, compute_avg_num_neighbors=True, compute_stress=False, compute_forces=True, train_file='data/solvent_mace_train.xyz', valid_file=None, valid_fraction=0.05, test_file='maceTests/solvent_test.xyz', E0s='isolated', energy_key='energy', forces_key='forces', virials_key='virials', stress_key='stress', dipole_key='dipole', charges_key='charges', loss='weighted', forces_weight=100.0, swa_forces_weight=100.0, energy_weight=1.0, swa_energy_weight=1000.0, virials_weight=1.0, swa_virials_weight=10.0, stress_weight=1.0, swa_stress_weight=10.0, dipole_weight=1.0, swa_dipole_weight=1.0, config_type_weights='{"Default":1.0}', huber_delta=0.01, optimizer='adam', batch_size=5, valid_batch_size=5, lr=0.01, swa_lr=0.001, weight_decay=5e-07, amsgrad=True, scheduler='ReduceLROnPlateau', lr_factor=0.8, scheduler_patience=50, lr_scheduler_gamma=0.9993, swa=True, start_swa=15, ema=True, ema_decay=0.99, max_num_epochs=30, patience=2048, eval_interval=1, keep_checkpoints=False, restart_latest=False, save_cpu=False, clip_grad=10.0, wandb=False, wandb_project='', wandb_entity='', wandb_name='', wandb_log_hypers=['num_channels', 'max_L', 'correlation', 'lr', 'swa_lr', 'weight_decay', 'batch_size', 'max_num_epochs', 'start_swa', 'energy_weight', 'forces_weight']) 657 | 2023-09-11 20:02:42.214 INFO: Using CPU 658 | 2023-09-11 20:02:42.299 INFO: Using isolated atom energies from training file 659 | 2023-09-11 20:02:42.303 INFO: Loaded 200 training configurations from 'data/solvent_mace_train.xyz' 660 | 2023-09-11 20:02:42.303 INFO: Using random 5.0% of training set for validation 661 | 2023-09-11 20:02:42.398 INFO: Loaded 200 test configurations from 'maceTests/solvent_test.xyz' 662 | 2023-09-11 20:02:42.398 INFO: Total number of configurations: train=190, valid=10, tests=[Default: 200] 663 | 2023-09-11 20:02:42.399 INFO: AtomicNumberTable: (1, 6, 8) 664 | 2023-09-11 20:02:42.400 INFO: Atomic energies: [-10.707211383396714, -48.847445262804705, -102.57117256025786] 665 | 2023-09-11 20:02:42.539 INFO: WeightedEnergyForcesLoss(energy_weight=1.000, forces_weight=100.000) 666 | 2023-09-11 20:02:42.603 INFO: Average number of neighbors: 7.014963150024414 667 | 2023-09-11 20:02:42.603 INFO: Selected the following outputs: {'energy': True, 'forces': True, 'virials': False, 'stress': False, 'dipoles': False} 668 | 2023-09-11 20:02:42.603 INFO: Building model 669 | 2023-09-11 20:02:42.603 INFO: Hidden irreps: 32x0e 670 | 2023-09-11 20:02:43.471 INFO: Using stochastic weight averaging (after 15 epochs) with energy weight : 1000.0, forces weight : 100.0 and learning rate : 0.001 671 | 2023-09-11 20:02:43.541 INFO: ScaleShiftMACE( 672 | (node_embedding): LinearNodeEmbeddingBlock( 673 | (linear): Linear(3x0e -> 32x0e | 96 weights) 674 | ) 675 | (radial_embedding): RadialEmbeddingBlock( 676 | (bessel_fn): BesselBasis(r_max=3.0, num_basis=8, trainable=False) 677 | (cutoff_fn): PolynomialCutoff(p=5.0, r_max=3.0) 678 | ) 679 | (spherical_harmonics): SphericalHarmonics() 680 | (atomic_energies_fn): AtomicEnergiesBlock(energies=[-10.7072, -48.8474, -102.5712]) 681 | (interactions): ModuleList( 682 | (0): RealAgnosticInteractionBlock( 683 | (linear_up): Linear(32x0e -> 32x0e | 1024 weights) 684 | (conv_tp): TensorProduct(32x0e x 1x0e+1x1o+1x2e -> 32x0e+32x1o+32x2e | 96 paths | 96 weights) 685 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 96] 686 | (linear): Linear(32x0e+32x1o+32x2e -> 32x0e+32x1o+32x2e | 3072 weights) 687 | (skip_tp): FullyConnectedTensorProduct(32x0e+32x1o+32x2e x 3x0e -> 32x0e+32x1o+32x2e | 9216 paths | 9216 weights) 688 | (reshape): reshape_irreps() 689 | ) 690 | (1): RealAgnosticResidualInteractionBlock( 691 | (linear_up): Linear(32x0e -> 32x0e | 1024 weights) 692 | (conv_tp): TensorProduct(32x0e x 1x0e+1x1o+1x2e -> 32x0e+32x1o+32x2e | 96 paths | 96 weights) 693 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 96] 694 | (linear): Linear(32x0e+32x1o+32x2e -> 32x0e+32x1o+32x2e | 3072 weights) 695 | (skip_tp): FullyConnectedTensorProduct(32x0e x 3x0e -> 32x0e | 3072 paths | 3072 weights) 696 | (reshape): reshape_irreps() 697 | ) 698 | ) 699 | (products): ModuleList( 700 | (0-1): 2 x EquivariantProductBasisBlock( 701 | (symmetric_contractions): SymmetricContraction( 702 | (contractions): ModuleList( 703 | (0): Contraction( 704 | (contractions_weighting): ModuleList( 705 | (0): GraphModule() 706 | ) 707 | (contractions_features): ModuleList( 708 | (0): GraphModule() 709 | ) 710 | (weights): ParameterList( (0): Parameter containing: [torch.float32 of size 3x1x32]) 711 | (graph_opt_main): GraphModule() 712 | ) 713 | ) 714 | ) 715 | (linear): Linear(32x0e -> 32x0e | 1024 weights) 716 | ) 717 | ) 718 | (readouts): ModuleList( 719 | (0): LinearReadoutBlock( 720 | (linear): Linear(32x0e -> 1x0e | 32 weights) 721 | ) 722 | (1): NonLinearReadoutBlock( 723 | (linear_1): Linear(32x0e -> 16x0e | 512 weights) 724 | (non_linearity): Activation [x] (16x0e -> 16x0e) 725 | (linear_2): Linear(16x0e -> 1x0e | 16 weights) 726 | ) 727 | ) 728 | (scale_shift): ScaleShiftBlock(scale=2.262043, shift=0.000000) 729 | ) 730 | 2023-09-11 20:02:43.543 INFO: Number of parameters: 53648 731 | 2023-09-11 20:02:43.543 INFO: Optimizer: Adam ( 732 | Parameter Group 0 733 | amsgrad: True 734 | betas: (0.9, 0.999) 735 | capturable: False 736 | differentiable: False 737 | eps: 1e-08 738 | foreach: None 739 | fused: None 740 | initial_lr: 0.01 741 | lr: 0.01 742 | maximize: False 743 | name: embedding 744 | swa_lr: 0.001 745 | weight_decay: 0.0 746 | 747 | Parameter Group 1 748 | amsgrad: True 749 | betas: (0.9, 0.999) 750 | capturable: False 751 | differentiable: False 752 | eps: 1e-08 753 | foreach: None 754 | fused: None 755 | initial_lr: 0.01 756 | lr: 0.01 757 | maximize: False 758 | name: interactions_decay 759 | swa_lr: 0.001 760 | weight_decay: 5e-07 761 | 762 | Parameter Group 2 763 | amsgrad: True 764 | betas: (0.9, 0.999) 765 | capturable: False 766 | differentiable: False 767 | eps: 1e-08 768 | foreach: None 769 | fused: None 770 | initial_lr: 0.01 771 | lr: 0.01 772 | maximize: False 773 | name: interactions_no_decay 774 | swa_lr: 0.001 775 | weight_decay: 0.0 776 | 777 | Parameter Group 3 778 | amsgrad: True 779 | betas: (0.9, 0.999) 780 | capturable: False 781 | differentiable: False 782 | eps: 1e-08 783 | foreach: None 784 | fused: None 785 | initial_lr: 0.01 786 | lr: 0.01 787 | maximize: False 788 | name: products 789 | swa_lr: 0.001 790 | weight_decay: 5e-07 791 | 792 | Parameter Group 4 793 | amsgrad: True 794 | betas: (0.9, 0.999) 795 | capturable: False 796 | differentiable: False 797 | eps: 1e-08 798 | foreach: None 799 | fused: None 800 | initial_lr: 0.01 801 | lr: 0.01 802 | maximize: False 803 | name: readouts 804 | swa_lr: 0.001 805 | weight_decay: 0.0 806 | ) 807 | 2023-09-11 20:02:43.543 INFO: Using gradient clipping with tolerance=10.000 808 | 2023-09-11 20:02:43.543 INFO: Started training 809 | 2023-09-11 20:02:51.322 INFO: Epoch 0: loss=95.5031, RMSE_E_per_atom=4947.9 meV, RMSE_F=838.7 meV / A 810 | 2023-09-11 20:02:54.660 INFO: Epoch 1: loss=47.0296, RMSE_E_per_atom=4683.8 meV, RMSE_F=501.3 meV / A 811 | 2023-09-11 20:02:57.445 INFO: Epoch 2: loss=32.9460, RMSE_E_per_atom=4351.9 meV, RMSE_F=376.3 meV / A 812 | 2023-09-11 20:03:00.229 INFO: Epoch 3: loss=26.3890, RMSE_E_per_atom=4034.8 meV, RMSE_F=318.8 meV / A 813 | 2023-09-11 20:03:03.026 INFO: Epoch 4: loss=22.3411, RMSE_E_per_atom=3634.6 meV, RMSE_F=298.2 meV / A 814 | 2023-09-11 20:03:05.809 INFO: Epoch 5: loss=18.9309, RMSE_E_per_atom=3192.1 meV, RMSE_F=285.7 meV / A 815 | 2023-09-11 20:03:08.589 INFO: Epoch 6: loss=17.2741, RMSE_E_per_atom=2791.5 meV, RMSE_F=294.4 meV / A 816 | 2023-09-11 20:03:11.375 INFO: Epoch 7: loss=15.4082, RMSE_E_per_atom=2304.5 meV, RMSE_F=300.6 meV / A 817 | 2023-09-11 20:03:14.146 INFO: Epoch 8: loss=13.7738, RMSE_E_per_atom=2034.0 meV, RMSE_F=293.0 meV / A 818 | 2023-09-11 20:03:16.924 INFO: Epoch 9: loss=13.0788, RMSE_E_per_atom=1723.7 meV, RMSE_F=298.3 meV / A 819 | 2023-09-11 20:03:19.704 INFO: Epoch 10: loss=11.4563, RMSE_E_per_atom=1467.9 meV, RMSE_F=286.4 meV / A 820 | 2023-09-11 20:03:22.499 INFO: Epoch 11: loss=9.0848, RMSE_E_per_atom=1290.7 meV, RMSE_F=257.4 meV / A 821 | 2023-09-11 20:03:25.263 INFO: Epoch 12: loss=7.8804, RMSE_E_per_atom=1134.8 meV, RMSE_F=243.3 meV / A 822 | 2023-09-11 20:03:28.034 INFO: Epoch 13: loss=7.1198, RMSE_E_per_atom=943.5 meV, RMSE_F=236.6 meV / A 823 | 2023-09-11 20:03:30.809 INFO: Epoch 14: loss=6.2803, RMSE_E_per_atom=863.5 meV, RMSE_F=223.7 meV / A 824 | 2023-09-11 20:03:30.818 INFO: Changing loss based on SWA 825 | 2023-09-11 20:03:33.633 INFO: Epoch 15: loss=319.0683, RMSE_E_per_atom=558.4 meV, RMSE_F=255.4 meV / A 826 | 2023-09-11 20:03:36.403 INFO: Epoch 16: loss=113.2808, RMSE_E_per_atom=324.0 meV, RMSE_F=271.5 meV / A 827 | 2023-09-11 20:03:39.237 INFO: Epoch 17: loss=46.7066, RMSE_E_per_atom=194.1 meV, RMSE_F=281.2 meV / A 828 | 2023-09-11 20:03:42.015 INFO: Epoch 18: loss=23.3407, RMSE_E_per_atom=118.6 meV, RMSE_F=284.6 meV / A 829 | 2023-09-11 20:03:44.790 INFO: Epoch 19: loss=14.9764, RMSE_E_per_atom=74.8 meV, RMSE_F=285.7 meV / A 830 | 2023-09-11 20:03:47.580 INFO: Epoch 20: loss=11.8204, RMSE_E_per_atom=49.3 meV, RMSE_F=285.9 meV / A 831 | 2023-09-11 20:03:50.383 INFO: Epoch 21: loss=10.4747, RMSE_E_per_atom=34.5 meV, RMSE_F=284.3 meV / A 832 | 2023-09-11 20:03:53.165 INFO: Epoch 22: loss=9.6854, RMSE_E_per_atom=25.4 meV, RMSE_F=280.7 meV / A 833 | 2023-09-11 20:03:55.945 INFO: Epoch 23: loss=9.2865, RMSE_E_per_atom=20.3 meV, RMSE_F=278.3 meV / A 834 | 2023-09-11 20:03:58.759 INFO: Epoch 24: loss=8.9681, RMSE_E_per_atom=17.4 meV, RMSE_F=275.0 meV / A 835 | 2023-09-11 20:04:01.541 INFO: Epoch 25: loss=8.6976, RMSE_E_per_atom=15.7 meV, RMSE_F=271.8 meV / A 836 | 2023-09-11 20:04:04.319 INFO: Epoch 26: loss=8.4089, RMSE_E_per_atom=15.2 meV, RMSE_F=267.5 meV / A 837 | 2023-09-11 20:04:07.110 INFO: Epoch 27: loss=8.2253, RMSE_E_per_atom=14.2 meV, RMSE_F=265.1 meV / A 838 | 2023-09-11 20:04:09.911 INFO: Epoch 28: loss=7.9385, RMSE_E_per_atom=13.8 meV, RMSE_F=260.7 meV / A 839 | 2023-09-11 20:04:12.684 INFO: Epoch 29: loss=7.6885, RMSE_E_per_atom=13.3 meV, RMSE_F=256.9 meV / A 840 | 2023-09-11 20:04:12.697 INFO: Training complete 841 | 2023-09-11 20:04:12.697 INFO: Computing metrics for training, validation, and test sets 842 | 2023-09-11 20:04:12.699 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-14.pt 843 | 2023-09-11 20:04:12.710 INFO: Loaded model from epoch 14 844 | 2023-09-11 20:04:12.809 INFO: Evaluating train ... 845 | 2023-09-11 20:04:13.882 INFO: Evaluating valid ... 846 | 2023-09-11 20:04:14.123 INFO: Evaluating Default ... 847 | 2023-09-11 20:04:15.236 INFO: 848 | +-------------+---------------------+------------------+-------------------+ 849 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 850 | +-------------+---------------------+------------------+-------------------+ 851 | | train | 867.6 | 246.5 | 10.90 | 852 | | valid | 863.5 | 223.7 | 17.34 | 853 | | Default | 862.5 | 227.5 | 8.38 | 854 | +-------------+---------------------+------------------+-------------------+ 855 | 2023-09-11 20:04:15.236 INFO: Saving model to checkpoints/model_run-1234.model 856 | 2023-09-11 20:04:15.286 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-29_swa.pt 857 | 2023-09-11 20:04:15.297 INFO: Loaded model from epoch 29 858 | 2023-09-11 20:04:15.396 INFO: Evaluating train ... 859 | 2023-09-11 20:04:16.463 INFO: Evaluating valid ... 860 | 2023-09-11 20:04:16.706 INFO: Evaluating Default ... 861 | 2023-09-11 20:04:17.846 INFO: 862 | +-------------+---------------------+------------------+-------------------+ 863 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 864 | +-------------+---------------------+------------------+-------------------+ 865 | | train | 9.7 | 202.4 | 8.95 | 866 | | valid | 13.3 | 256.9 | 19.91 | 867 | | Default | 7.0 | 201.5 | 7.42 | 868 | +-------------+---------------------+------------------+-------------------+ 869 | 2023-09-11 20:04:17.847 INFO: Saving model to checkpoints/model_run-1234_swa.model 870 | 2023-09-11 20:04:17.898 INFO: Done 871 | 2023-09-11 20:04:29.480 INFO: MACE version: 0.2.0 872 | 2023-09-11 20:04:29.480 INFO: Configuration: Namespace(name='model', seed=1234, log_dir='logs', model_dir='.', checkpoints_dir='checkpoints', results_dir='results', downloads_dir='downloads', device='cpu', default_dtype='float32', log_level='INFO', error_table='PerAtomRMSE', model='MACE', r_max=3.0, radial_type='bessel', num_radial_basis=8, num_cutoff_basis=5, interaction='RealAgnosticResidualInteractionBlock', interaction_first='RealAgnosticResidualInteractionBlock', max_ell=2, correlation=2, num_interactions=2, MLP_irreps='16x0e', radial_MLP='[64, 64, 64]', hidden_irreps='16x0e', num_channels=None, max_L=None, gate='silu', scaling='rms_forces_scaling', avg_num_neighbors=1, compute_avg_num_neighbors=True, compute_stress=False, compute_forces=True, train_file='data/solvent_mace_train.xyz', valid_file=None, valid_fraction=0.05, test_file='maceTests/solvent_test.xyz', E0s='isolated', energy_key='energy', forces_key='forces', virials_key='virials', stress_key='stress', dipole_key='dipole', charges_key='charges', loss='weighted', forces_weight=100.0, swa_forces_weight=100.0, energy_weight=1.0, swa_energy_weight=1000.0, virials_weight=1.0, swa_virials_weight=10.0, stress_weight=1.0, swa_stress_weight=10.0, dipole_weight=1.0, swa_dipole_weight=1.0, config_type_weights='{"Default":1.0}', huber_delta=0.01, optimizer='adam', batch_size=5, valid_batch_size=5, lr=0.01, swa_lr=0.001, weight_decay=5e-07, amsgrad=True, scheduler='ReduceLROnPlateau', lr_factor=0.8, scheduler_patience=50, lr_scheduler_gamma=0.9993, swa=True, start_swa=15, ema=True, ema_decay=0.99, max_num_epochs=30, patience=2048, eval_interval=1, keep_checkpoints=False, restart_latest=False, save_cpu=False, clip_grad=10.0, wandb=False, wandb_project='', wandb_entity='', wandb_name='', wandb_log_hypers=['num_channels', 'max_L', 'correlation', 'lr', 'swa_lr', 'weight_decay', 'batch_size', 'max_num_epochs', 'start_swa', 'energy_weight', 'forces_weight']) 873 | 2023-09-11 20:04:29.480 INFO: Using CPU 874 | 2023-09-11 20:04:29.566 INFO: Using isolated atom energies from training file 875 | 2023-09-11 20:04:29.570 INFO: Loaded 200 training configurations from 'data/solvent_mace_train.xyz' 876 | 2023-09-11 20:04:29.570 INFO: Using random 5.0% of training set for validation 877 | 2023-09-11 20:04:29.647 INFO: Loaded 200 test configurations from 'maceTests/solvent_test.xyz' 878 | 2023-09-11 20:04:29.647 INFO: Total number of configurations: train=190, valid=10, tests=[Default: 200] 879 | 2023-09-11 20:04:29.648 INFO: AtomicNumberTable: (1, 6, 8) 880 | 2023-09-11 20:04:29.648 INFO: Atomic energies: [-10.707211383396714, -48.847445262804705, -102.57117256025786] 881 | 2023-09-11 20:04:29.765 INFO: WeightedEnergyForcesLoss(energy_weight=1.000, forces_weight=100.000) 882 | 2023-09-11 20:04:29.829 INFO: Average number of neighbors: 7.014963150024414 883 | 2023-09-11 20:04:29.829 INFO: Selected the following outputs: {'energy': True, 'forces': True, 'virials': False, 'stress': False, 'dipoles': False} 884 | 2023-09-11 20:04:29.829 INFO: Building model 885 | 2023-09-11 20:04:29.829 INFO: Hidden irreps: 16x0e 886 | 2023-09-11 20:04:30.668 INFO: Using stochastic weight averaging (after 15 epochs) with energy weight : 1000.0, forces weight : 100.0 and learning rate : 0.001 887 | 2023-09-11 20:04:30.732 INFO: ScaleShiftMACE( 888 | (node_embedding): LinearNodeEmbeddingBlock( 889 | (linear): Linear(3x0e -> 16x0e | 48 weights) 890 | ) 891 | (radial_embedding): RadialEmbeddingBlock( 892 | (bessel_fn): BesselBasis(r_max=3.0, num_basis=8, trainable=False) 893 | (cutoff_fn): PolynomialCutoff(p=5.0, r_max=3.0) 894 | ) 895 | (spherical_harmonics): SphericalHarmonics() 896 | (atomic_energies_fn): AtomicEnergiesBlock(energies=[-10.7072, -48.8474, -102.5712]) 897 | (interactions): ModuleList( 898 | (0): RealAgnosticInteractionBlock( 899 | (linear_up): Linear(16x0e -> 16x0e | 256 weights) 900 | (conv_tp): TensorProduct(16x0e x 1x0e+1x1o+1x2e -> 16x0e+16x1o+16x2e | 48 paths | 48 weights) 901 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 48] 902 | (linear): Linear(16x0e+16x1o+16x2e -> 16x0e+16x1o+16x2e | 768 weights) 903 | (skip_tp): FullyConnectedTensorProduct(16x0e+16x1o+16x2e x 3x0e -> 16x0e+16x1o+16x2e | 2304 paths | 2304 weights) 904 | (reshape): reshape_irreps() 905 | ) 906 | (1): RealAgnosticResidualInteractionBlock( 907 | (linear_up): Linear(16x0e -> 16x0e | 256 weights) 908 | (conv_tp): TensorProduct(16x0e x 1x0e+1x1o+1x2e -> 16x0e+16x1o+16x2e | 48 paths | 48 weights) 909 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 48] 910 | (linear): Linear(16x0e+16x1o+16x2e -> 16x0e+16x1o+16x2e | 768 weights) 911 | (skip_tp): FullyConnectedTensorProduct(16x0e x 3x0e -> 16x0e | 768 paths | 768 weights) 912 | (reshape): reshape_irreps() 913 | ) 914 | ) 915 | (products): ModuleList( 916 | (0-1): 2 x EquivariantProductBasisBlock( 917 | (symmetric_contractions): SymmetricContraction( 918 | (contractions): ModuleList( 919 | (0): Contraction( 920 | (contractions_weighting): ModuleList( 921 | (0): GraphModule() 922 | ) 923 | (contractions_features): ModuleList( 924 | (0): GraphModule() 925 | ) 926 | (weights): ParameterList( (0): Parameter containing: [torch.float32 of size 3x1x16]) 927 | (graph_opt_main): GraphModule() 928 | ) 929 | ) 930 | ) 931 | (linear): Linear(16x0e -> 16x0e | 256 weights) 932 | ) 933 | ) 934 | (readouts): ModuleList( 935 | (0): LinearReadoutBlock( 936 | (linear): Linear(16x0e -> 1x0e | 16 weights) 937 | ) 938 | (1): NonLinearReadoutBlock( 939 | (linear_1): Linear(16x0e -> 16x0e | 256 weights) 940 | (non_linearity): Activation [x] (16x0e -> 16x0e) 941 | (linear_2): Linear(16x0e -> 1x0e | 16 weights) 942 | ) 943 | ) 944 | (scale_shift): ScaleShiftBlock(scale=2.262043, shift=0.000000) 945 | ) 946 | 2023-09-11 20:04:30.734 INFO: Number of parameters: 29904 947 | 2023-09-11 20:04:30.734 INFO: Optimizer: Adam ( 948 | Parameter Group 0 949 | amsgrad: True 950 | betas: (0.9, 0.999) 951 | capturable: False 952 | differentiable: False 953 | eps: 1e-08 954 | foreach: None 955 | fused: None 956 | initial_lr: 0.01 957 | lr: 0.01 958 | maximize: False 959 | name: embedding 960 | swa_lr: 0.001 961 | weight_decay: 0.0 962 | 963 | Parameter Group 1 964 | amsgrad: True 965 | betas: (0.9, 0.999) 966 | capturable: False 967 | differentiable: False 968 | eps: 1e-08 969 | foreach: None 970 | fused: None 971 | initial_lr: 0.01 972 | lr: 0.01 973 | maximize: False 974 | name: interactions_decay 975 | swa_lr: 0.001 976 | weight_decay: 5e-07 977 | 978 | Parameter Group 2 979 | amsgrad: True 980 | betas: (0.9, 0.999) 981 | capturable: False 982 | differentiable: False 983 | eps: 1e-08 984 | foreach: None 985 | fused: None 986 | initial_lr: 0.01 987 | lr: 0.01 988 | maximize: False 989 | name: interactions_no_decay 990 | swa_lr: 0.001 991 | weight_decay: 0.0 992 | 993 | Parameter Group 3 994 | amsgrad: True 995 | betas: (0.9, 0.999) 996 | capturable: False 997 | differentiable: False 998 | eps: 1e-08 999 | foreach: None 1000 | fused: None 1001 | initial_lr: 0.01 1002 | lr: 0.01 1003 | maximize: False 1004 | name: products 1005 | swa_lr: 0.001 1006 | weight_decay: 5e-07 1007 | 1008 | Parameter Group 4 1009 | amsgrad: True 1010 | betas: (0.9, 0.999) 1011 | capturable: False 1012 | differentiable: False 1013 | eps: 1e-08 1014 | foreach: None 1015 | fused: None 1016 | initial_lr: 0.01 1017 | lr: 0.01 1018 | maximize: False 1019 | name: readouts 1020 | swa_lr: 0.001 1021 | weight_decay: 0.0 1022 | ) 1023 | 2023-09-11 20:04:30.734 INFO: Using gradient clipping with tolerance=10.000 1024 | 2023-09-11 20:04:30.734 INFO: Started training 1025 | 2023-09-11 20:04:37.749 INFO: Epoch 0: loss=93.5908, RMSE_E_per_atom=5310.8 meV, RMSE_F=807.5 meV / A 1026 | 2023-09-11 20:04:40.470 INFO: Epoch 1: loss=54.4642, RMSE_E_per_atom=5033.5 meV, RMSE_F=535.2 meV / A 1027 | 2023-09-11 20:04:42.612 INFO: Epoch 2: loss=42.5010, RMSE_E_per_atom=4813.3 meV, RMSE_F=437.0 meV / A 1028 | 2023-09-11 20:04:44.742 INFO: Epoch 3: loss=33.0261, RMSE_E_per_atom=4649.8 meV, RMSE_F=337.7 meV / A 1029 | 2023-09-11 20:04:46.869 INFO: Epoch 4: loss=27.5193, RMSE_E_per_atom=4491.1 meV, RMSE_F=274.3 meV / A 1030 | 2023-09-11 20:04:48.995 INFO: Epoch 5: loss=21.5238, RMSE_E_per_atom=4053.7 meV, RMSE_F=227.0 meV / A 1031 | 2023-09-11 20:04:51.130 INFO: Epoch 6: loss=18.2783, RMSE_E_per_atom=3592.3 meV, RMSE_F=227.4 meV / A 1032 | 2023-09-11 20:04:53.258 INFO: Epoch 7: loss=16.5023, RMSE_E_per_atom=3158.8 meV, RMSE_F=245.3 meV / A 1033 | 2023-09-11 20:04:55.388 INFO: Epoch 8: loss=15.4394, RMSE_E_per_atom=2659.1 meV, RMSE_F=274.3 meV / A 1034 | 2023-09-11 20:04:57.526 INFO: Epoch 9: loss=13.7146, RMSE_E_per_atom=2229.6 meV, RMSE_F=280.5 meV / A 1035 | 2023-09-11 20:04:59.652 INFO: Epoch 10: loss=12.2854, RMSE_E_per_atom=1728.9 meV, RMSE_F=288.9 meV / A 1036 | 2023-09-11 20:05:01.781 INFO: Epoch 11: loss=9.9702, RMSE_E_per_atom=1382.3 meV, RMSE_F=268.7 meV / A 1037 | 2023-09-11 20:05:03.909 INFO: Epoch 12: loss=8.2063, RMSE_E_per_atom=1067.5 meV, RMSE_F=251.8 meV / A 1038 | 2023-09-11 20:05:06.031 INFO: Epoch 13: loss=6.8461, RMSE_E_per_atom=872.4 meV, RMSE_F=234.2 meV / A 1039 | 2023-09-11 20:05:08.156 INFO: Epoch 14: loss=5.9701, RMSE_E_per_atom=729.0 meV, RMSE_F=221.5 meV / A 1040 | 2023-09-11 20:05:08.165 INFO: Changing loss based on SWA 1041 | 2023-09-11 20:05:10.275 INFO: Epoch 15: loss=188.1303, RMSE_E_per_atom=426.7 meV, RMSE_F=232.7 meV / A 1042 | 2023-09-11 20:05:12.427 INFO: Epoch 16: loss=70.2833, RMSE_E_per_atom=254.3 meV, RMSE_F=225.4 meV / A 1043 | 2023-09-11 20:05:14.569 INFO: Epoch 17: loss=29.7473, RMSE_E_per_atom=156.4 meV, RMSE_F=218.8 meV / A 1044 | 2023-09-11 20:05:16.693 INFO: Epoch 18: loss=14.7928, RMSE_E_per_atom=98.9 meV, RMSE_F=213.8 meV / A 1045 | 2023-09-11 20:05:18.832 INFO: Epoch 19: loss=8.9157, RMSE_E_per_atom=63.8 meV, RMSE_F=210.4 meV / A 1046 | 2023-09-11 20:05:20.969 INFO: Epoch 20: loss=6.5785, RMSE_E_per_atom=43.5 meV, RMSE_F=207.1 meV / A 1047 | 2023-09-11 20:05:23.126 INFO: Epoch 21: loss=5.5603, RMSE_E_per_atom=31.8 meV, RMSE_F=204.1 meV / A 1048 | 2023-09-11 20:05:25.256 INFO: Epoch 22: loss=5.0870, RMSE_E_per_atom=24.2 meV, RMSE_F=202.9 meV / A 1049 | 2023-09-11 20:05:27.380 INFO: Epoch 23: loss=4.8392, RMSE_E_per_atom=20.1 meV, RMSE_F=201.4 meV / A 1050 | 2023-09-11 20:05:29.509 INFO: Epoch 24: loss=4.6741, RMSE_E_per_atom=17.0 meV, RMSE_F=200.2 meV / A 1051 | 2023-09-11 20:05:31.682 INFO: Epoch 25: loss=4.5488, RMSE_E_per_atom=14.7 meV, RMSE_F=199.0 meV / A 1052 | 2023-09-11 20:05:33.821 INFO: Epoch 26: loss=4.3575, RMSE_E_per_atom=13.0 meV, RMSE_F=195.9 meV / A 1053 | 2023-09-11 20:05:35.952 INFO: Epoch 27: loss=4.2899, RMSE_E_per_atom=12.3 meV, RMSE_F=194.7 meV / A 1054 | 2023-09-11 20:05:38.090 INFO: Epoch 28: loss=4.2099, RMSE_E_per_atom=11.7 meV, RMSE_F=193.1 meV / A 1055 | 2023-09-11 20:05:40.272 INFO: Epoch 29: loss=4.1467, RMSE_E_per_atom=11.3 meV, RMSE_F=191.9 meV / A 1056 | 2023-09-11 20:05:40.280 INFO: Training complete 1057 | 2023-09-11 20:05:40.281 INFO: Computing metrics for training, validation, and test sets 1058 | 2023-09-11 20:05:40.283 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-14.pt 1059 | 2023-09-11 20:05:40.293 INFO: Loaded model from epoch 14 1060 | 2023-09-11 20:05:40.390 INFO: Evaluating train ... 1061 | 2023-09-11 20:05:41.213 INFO: Evaluating valid ... 1062 | 2023-09-11 20:05:41.426 INFO: Evaluating Default ... 1063 | 2023-09-11 20:05:42.311 INFO: 1064 | +-------------+---------------------+------------------+-------------------+ 1065 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 1066 | +-------------+---------------------+------------------+-------------------+ 1067 | | train | 733.5 | 273.4 | 12.09 | 1068 | | valid | 729.0 | 221.5 | 17.17 | 1069 | | Default | 748.3 | 160.6 | 5.91 | 1070 | +-------------+---------------------+------------------+-------------------+ 1071 | 2023-09-11 20:05:42.311 INFO: Saving model to checkpoints/model_run-1234.model 1072 | 2023-09-11 20:05:42.360 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-29_swa.pt 1073 | 2023-09-11 20:05:42.370 INFO: Loaded model from epoch 29 1074 | 2023-09-11 20:05:42.467 INFO: Evaluating train ... 1075 | 2023-09-11 20:05:43.309 INFO: Evaluating valid ... 1076 | 2023-09-11 20:05:43.541 INFO: Evaluating Default ... 1077 | 2023-09-11 20:05:44.430 INFO: 1078 | +-------------+---------------------+------------------+-------------------+ 1079 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 1080 | +-------------+---------------------+------------------+-------------------+ 1081 | | train | 9.8 | 230.8 | 10.20 | 1082 | | valid | 11.3 | 191.9 | 14.88 | 1083 | | Default | 0.0 | 0.0 | 0.00 | 1084 | +-------------+---------------------+------------------+-------------------+ 1085 | 2023-09-11 20:05:44.431 INFO: Saving model to checkpoints/model_run-1234_swa.model 1086 | 2023-09-11 20:05:44.478 INFO: Done 1087 | 2023-09-11 20:06:06.420 INFO: MACE version: 0.2.0 1088 | 2023-09-11 20:06:06.420 INFO: Configuration: Namespace(name='model', seed=1234, log_dir='logs', model_dir='.', checkpoints_dir='checkpoints', results_dir='results', downloads_dir='downloads', device='cpu', default_dtype='float32', log_level='INFO', error_table='PerAtomRMSE', model='MACE', r_max=3.0, radial_type='bessel', num_radial_basis=8, num_cutoff_basis=5, interaction='RealAgnosticResidualInteractionBlock', interaction_first='RealAgnosticResidualInteractionBlock', max_ell=2, correlation=2, num_interactions=2, MLP_irreps='16x0e', radial_MLP='[64, 64, 64]', hidden_irreps='16x0e', num_channels=None, max_L=None, gate='silu', scaling='rms_forces_scaling', avg_num_neighbors=1, compute_avg_num_neighbors=True, compute_stress=False, compute_forces=True, train_file='data/solvent_mace_train.xyz', valid_file=None, valid_fraction=0.05, test_file='maceTests/solvent_test.xyz', E0s='isolated', energy_key='energy', forces_key='forces', virials_key='virials', stress_key='stress', dipole_key='dipole', charges_key='charges', loss='weighted', forces_weight=100.0, swa_forces_weight=100.0, energy_weight=1.0, swa_energy_weight=1000.0, virials_weight=1.0, swa_virials_weight=10.0, stress_weight=1.0, swa_stress_weight=10.0, dipole_weight=1.0, swa_dipole_weight=1.0, config_type_weights='{"Default":1.0}', huber_delta=0.01, optimizer='adam', batch_size=5, valid_batch_size=5, lr=0.01, swa_lr=0.001, weight_decay=5e-07, amsgrad=True, scheduler='ReduceLROnPlateau', lr_factor=0.8, scheduler_patience=50, lr_scheduler_gamma=0.9993, swa=True, start_swa=15, ema=True, ema_decay=0.99, max_num_epochs=50, patience=2048, eval_interval=1, keep_checkpoints=False, restart_latest=False, save_cpu=False, clip_grad=10.0, wandb=False, wandb_project='', wandb_entity='', wandb_name='', wandb_log_hypers=['num_channels', 'max_L', 'correlation', 'lr', 'swa_lr', 'weight_decay', 'batch_size', 'max_num_epochs', 'start_swa', 'energy_weight', 'forces_weight']) 1089 | 2023-09-11 20:06:06.420 INFO: Using CPU 1090 | 2023-09-11 20:06:06.505 INFO: Using isolated atom energies from training file 1091 | 2023-09-11 20:06:06.510 INFO: Loaded 200 training configurations from 'data/solvent_mace_train.xyz' 1092 | 2023-09-11 20:06:06.510 INFO: Using random 5.0% of training set for validation 1093 | 2023-09-11 20:06:06.586 INFO: Loaded 200 test configurations from 'maceTests/solvent_test.xyz' 1094 | 2023-09-11 20:06:06.586 INFO: Total number of configurations: train=190, valid=10, tests=[Default: 200] 1095 | 2023-09-11 20:06:06.587 INFO: AtomicNumberTable: (1, 6, 8) 1096 | 2023-09-11 20:06:06.587 INFO: Atomic energies: [-10.707211383396714, -48.847445262804705, -102.57117256025786] 1097 | 2023-09-11 20:06:06.705 INFO: WeightedEnergyForcesLoss(energy_weight=1.000, forces_weight=100.000) 1098 | 2023-09-11 20:06:06.767 INFO: Average number of neighbors: 7.014963150024414 1099 | 2023-09-11 20:06:06.768 INFO: Selected the following outputs: {'energy': True, 'forces': True, 'virials': False, 'stress': False, 'dipoles': False} 1100 | 2023-09-11 20:06:06.768 INFO: Building model 1101 | 2023-09-11 20:06:06.768 INFO: Hidden irreps: 16x0e 1102 | 2023-09-11 20:06:07.610 INFO: Using stochastic weight averaging (after 15 epochs) with energy weight : 1000.0, forces weight : 100.0 and learning rate : 0.001 1103 | 2023-09-11 20:06:07.674 INFO: ScaleShiftMACE( 1104 | (node_embedding): LinearNodeEmbeddingBlock( 1105 | (linear): Linear(3x0e -> 16x0e | 48 weights) 1106 | ) 1107 | (radial_embedding): RadialEmbeddingBlock( 1108 | (bessel_fn): BesselBasis(r_max=3.0, num_basis=8, trainable=False) 1109 | (cutoff_fn): PolynomialCutoff(p=5.0, r_max=3.0) 1110 | ) 1111 | (spherical_harmonics): SphericalHarmonics() 1112 | (atomic_energies_fn): AtomicEnergiesBlock(energies=[-10.7072, -48.8474, -102.5712]) 1113 | (interactions): ModuleList( 1114 | (0): RealAgnosticInteractionBlock( 1115 | (linear_up): Linear(16x0e -> 16x0e | 256 weights) 1116 | (conv_tp): TensorProduct(16x0e x 1x0e+1x1o+1x2e -> 16x0e+16x1o+16x2e | 48 paths | 48 weights) 1117 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 48] 1118 | (linear): Linear(16x0e+16x1o+16x2e -> 16x0e+16x1o+16x2e | 768 weights) 1119 | (skip_tp): FullyConnectedTensorProduct(16x0e+16x1o+16x2e x 3x0e -> 16x0e+16x1o+16x2e | 2304 paths | 2304 weights) 1120 | (reshape): reshape_irreps() 1121 | ) 1122 | (1): RealAgnosticResidualInteractionBlock( 1123 | (linear_up): Linear(16x0e -> 16x0e | 256 weights) 1124 | (conv_tp): TensorProduct(16x0e x 1x0e+1x1o+1x2e -> 16x0e+16x1o+16x2e | 48 paths | 48 weights) 1125 | (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 48] 1126 | (linear): Linear(16x0e+16x1o+16x2e -> 16x0e+16x1o+16x2e | 768 weights) 1127 | (skip_tp): FullyConnectedTensorProduct(16x0e x 3x0e -> 16x0e | 768 paths | 768 weights) 1128 | (reshape): reshape_irreps() 1129 | ) 1130 | ) 1131 | (products): ModuleList( 1132 | (0-1): 2 x EquivariantProductBasisBlock( 1133 | (symmetric_contractions): SymmetricContraction( 1134 | (contractions): ModuleList( 1135 | (0): Contraction( 1136 | (contractions_weighting): ModuleList( 1137 | (0): GraphModule() 1138 | ) 1139 | (contractions_features): ModuleList( 1140 | (0): GraphModule() 1141 | ) 1142 | (weights): ParameterList( (0): Parameter containing: [torch.float32 of size 3x1x16]) 1143 | (graph_opt_main): GraphModule() 1144 | ) 1145 | ) 1146 | ) 1147 | (linear): Linear(16x0e -> 16x0e | 256 weights) 1148 | ) 1149 | ) 1150 | (readouts): ModuleList( 1151 | (0): LinearReadoutBlock( 1152 | (linear): Linear(16x0e -> 1x0e | 16 weights) 1153 | ) 1154 | (1): NonLinearReadoutBlock( 1155 | (linear_1): Linear(16x0e -> 16x0e | 256 weights) 1156 | (non_linearity): Activation [x] (16x0e -> 16x0e) 1157 | (linear_2): Linear(16x0e -> 1x0e | 16 weights) 1158 | ) 1159 | ) 1160 | (scale_shift): ScaleShiftBlock(scale=2.262043, shift=0.000000) 1161 | ) 1162 | 2023-09-11 20:06:07.675 INFO: Number of parameters: 29904 1163 | 2023-09-11 20:06:07.675 INFO: Optimizer: Adam ( 1164 | Parameter Group 0 1165 | amsgrad: True 1166 | betas: (0.9, 0.999) 1167 | capturable: False 1168 | differentiable: False 1169 | eps: 1e-08 1170 | foreach: None 1171 | fused: None 1172 | initial_lr: 0.01 1173 | lr: 0.01 1174 | maximize: False 1175 | name: embedding 1176 | swa_lr: 0.001 1177 | weight_decay: 0.0 1178 | 1179 | Parameter Group 1 1180 | amsgrad: True 1181 | betas: (0.9, 0.999) 1182 | capturable: False 1183 | differentiable: False 1184 | eps: 1e-08 1185 | foreach: None 1186 | fused: None 1187 | initial_lr: 0.01 1188 | lr: 0.01 1189 | maximize: False 1190 | name: interactions_decay 1191 | swa_lr: 0.001 1192 | weight_decay: 5e-07 1193 | 1194 | Parameter Group 2 1195 | amsgrad: True 1196 | betas: (0.9, 0.999) 1197 | capturable: False 1198 | differentiable: False 1199 | eps: 1e-08 1200 | foreach: None 1201 | fused: None 1202 | initial_lr: 0.01 1203 | lr: 0.01 1204 | maximize: False 1205 | name: interactions_no_decay 1206 | swa_lr: 0.001 1207 | weight_decay: 0.0 1208 | 1209 | Parameter Group 3 1210 | amsgrad: True 1211 | betas: (0.9, 0.999) 1212 | capturable: False 1213 | differentiable: False 1214 | eps: 1e-08 1215 | foreach: None 1216 | fused: None 1217 | initial_lr: 0.01 1218 | lr: 0.01 1219 | maximize: False 1220 | name: products 1221 | swa_lr: 0.001 1222 | weight_decay: 5e-07 1223 | 1224 | Parameter Group 4 1225 | amsgrad: True 1226 | betas: (0.9, 0.999) 1227 | capturable: False 1228 | differentiable: False 1229 | eps: 1e-08 1230 | foreach: None 1231 | fused: None 1232 | initial_lr: 0.01 1233 | lr: 0.01 1234 | maximize: False 1235 | name: readouts 1236 | swa_lr: 0.001 1237 | weight_decay: 0.0 1238 | ) 1239 | 2023-09-11 20:06:07.676 INFO: Using gradient clipping with tolerance=10.000 1240 | 2023-09-11 20:06:07.676 INFO: Started training 1241 | 2023-09-11 20:06:14.713 INFO: Epoch 0: loss=93.5908, RMSE_E_per_atom=5310.8 meV, RMSE_F=807.5 meV / A 1242 | 2023-09-11 20:06:17.435 INFO: Epoch 1: loss=54.4642, RMSE_E_per_atom=5033.5 meV, RMSE_F=535.2 meV / A 1243 | 2023-09-11 20:06:19.588 INFO: Epoch 2: loss=42.5010, RMSE_E_per_atom=4813.3 meV, RMSE_F=437.0 meV / A 1244 | 2023-09-11 20:06:21.758 INFO: Epoch 3: loss=33.0261, RMSE_E_per_atom=4649.8 meV, RMSE_F=337.7 meV / A 1245 | 2023-09-11 20:06:23.925 INFO: Epoch 4: loss=27.5193, RMSE_E_per_atom=4491.1 meV, RMSE_F=274.3 meV / A 1246 | 2023-09-11 20:06:26.104 INFO: Epoch 5: loss=21.5238, RMSE_E_per_atom=4053.7 meV, RMSE_F=227.0 meV / A 1247 | 2023-09-11 20:06:28.280 INFO: Epoch 6: loss=18.2783, RMSE_E_per_atom=3592.3 meV, RMSE_F=227.4 meV / A 1248 | 2023-09-11 20:06:30.425 INFO: Epoch 7: loss=16.5023, RMSE_E_per_atom=3158.8 meV, RMSE_F=245.3 meV / A 1249 | 2023-09-11 20:06:32.567 INFO: Epoch 8: loss=15.4394, RMSE_E_per_atom=2659.1 meV, RMSE_F=274.3 meV / A 1250 | 2023-09-11 20:06:34.706 INFO: Epoch 9: loss=13.7146, RMSE_E_per_atom=2229.6 meV, RMSE_F=280.5 meV / A 1251 | 2023-09-11 20:06:36.851 INFO: Epoch 10: loss=12.2854, RMSE_E_per_atom=1728.9 meV, RMSE_F=288.9 meV / A 1252 | 2023-09-11 20:06:39.000 INFO: Epoch 11: loss=9.9702, RMSE_E_per_atom=1382.3 meV, RMSE_F=268.7 meV / A 1253 | 2023-09-11 20:06:41.146 INFO: Epoch 12: loss=8.2063, RMSE_E_per_atom=1067.5 meV, RMSE_F=251.8 meV / A 1254 | 2023-09-11 20:06:43.294 INFO: Epoch 13: loss=6.8461, RMSE_E_per_atom=872.4 meV, RMSE_F=234.2 meV / A 1255 | 2023-09-11 20:06:45.438 INFO: Epoch 14: loss=5.9701, RMSE_E_per_atom=729.0 meV, RMSE_F=221.5 meV / A 1256 | 2023-09-11 20:06:45.447 INFO: Changing loss based on SWA 1257 | 2023-09-11 20:06:47.594 INFO: Epoch 15: loss=188.1303, RMSE_E_per_atom=426.7 meV, RMSE_F=232.7 meV / A 1258 | 2023-09-11 20:06:49.731 INFO: Epoch 16: loss=70.2833, RMSE_E_per_atom=254.3 meV, RMSE_F=225.4 meV / A 1259 | 2023-09-11 20:06:51.897 INFO: Epoch 17: loss=29.7473, RMSE_E_per_atom=156.4 meV, RMSE_F=218.8 meV / A 1260 | 2023-09-11 20:06:54.049 INFO: Epoch 18: loss=14.7928, RMSE_E_per_atom=98.9 meV, RMSE_F=213.8 meV / A 1261 | 2023-09-11 20:06:56.205 INFO: Epoch 19: loss=8.9157, RMSE_E_per_atom=63.8 meV, RMSE_F=210.4 meV / A 1262 | 2023-09-11 20:06:58.360 INFO: Epoch 20: loss=6.5785, RMSE_E_per_atom=43.5 meV, RMSE_F=207.1 meV / A 1263 | 2023-09-11 20:07:00.513 INFO: Epoch 21: loss=5.5603, RMSE_E_per_atom=31.8 meV, RMSE_F=204.1 meV / A 1264 | 2023-09-11 20:07:02.672 INFO: Epoch 22: loss=5.0870, RMSE_E_per_atom=24.2 meV, RMSE_F=202.9 meV / A 1265 | 2023-09-11 20:07:04.816 INFO: Epoch 23: loss=4.8392, RMSE_E_per_atom=20.1 meV, RMSE_F=201.4 meV / A 1266 | 2023-09-11 20:07:06.962 INFO: Epoch 24: loss=4.6741, RMSE_E_per_atom=17.0 meV, RMSE_F=200.2 meV / A 1267 | 2023-09-11 20:07:09.123 INFO: Epoch 25: loss=4.5488, RMSE_E_per_atom=14.7 meV, RMSE_F=199.0 meV / A 1268 | 2023-09-11 20:07:11.260 INFO: Epoch 26: loss=4.3575, RMSE_E_per_atom=13.0 meV, RMSE_F=195.9 meV / A 1269 | 2023-09-11 20:07:13.414 INFO: Epoch 27: loss=4.2899, RMSE_E_per_atom=12.3 meV, RMSE_F=194.7 meV / A 1270 | 2023-09-11 20:07:15.559 INFO: Epoch 28: loss=4.2099, RMSE_E_per_atom=11.7 meV, RMSE_F=193.1 meV / A 1271 | 2023-09-11 20:07:17.700 INFO: Epoch 29: loss=4.1467, RMSE_E_per_atom=11.3 meV, RMSE_F=191.9 meV / A 1272 | 2023-09-11 20:07:19.844 INFO: Epoch 30: loss=4.0671, RMSE_E_per_atom=10.7 meV, RMSE_F=190.4 meV / A 1273 | 2023-09-11 20:07:21.973 INFO: Epoch 31: loss=4.0426, RMSE_E_per_atom=10.4 meV, RMSE_F=189.9 meV / A 1274 | 2023-09-11 20:07:24.118 INFO: Epoch 32: loss=3.9768, RMSE_E_per_atom=10.4 meV, RMSE_F=188.4 meV / A 1275 | 2023-09-11 20:07:26.262 INFO: Epoch 33: loss=3.9583, RMSE_E_per_atom=10.3 meV, RMSE_F=188.1 meV / A 1276 | 2023-09-11 20:07:28.398 INFO: Epoch 34: loss=3.9132, RMSE_E_per_atom=10.2 meV, RMSE_F=187.0 meV / A 1277 | 2023-09-11 20:07:30.543 INFO: Epoch 35: loss=3.9112, RMSE_E_per_atom=10.3 meV, RMSE_F=186.8 meV / A 1278 | 2023-09-11 20:07:32.689 INFO: Epoch 36: loss=3.8896, RMSE_E_per_atom=10.1 meV, RMSE_F=186.4 meV / A 1279 | 2023-09-11 20:07:34.827 INFO: Epoch 37: loss=3.8764, RMSE_E_per_atom=10.0 meV, RMSE_F=186.0 meV / A 1280 | 2023-09-11 20:07:36.968 INFO: Epoch 38: loss=3.8840, RMSE_E_per_atom=9.9 meV, RMSE_F=186.3 meV / A 1281 | 2023-09-11 20:07:39.092 INFO: Epoch 39: loss=3.8348, RMSE_E_per_atom=9.9 meV, RMSE_F=185.1 meV / A 1282 | 2023-09-11 20:07:41.279 INFO: Epoch 40: loss=3.7978, RMSE_E_per_atom=9.7 meV, RMSE_F=184.4 meV / A 1283 | 2023-09-11 20:07:43.417 INFO: Epoch 41: loss=3.7736, RMSE_E_per_atom=9.8 meV, RMSE_F=183.7 meV / A 1284 | 2023-09-11 20:07:45.557 INFO: Epoch 42: loss=3.7406, RMSE_E_per_atom=10.0 meV, RMSE_F=182.7 meV / A 1285 | 2023-09-11 20:07:47.692 INFO: Epoch 43: loss=3.6750, RMSE_E_per_atom=9.8 meV, RMSE_F=181.2 meV / A 1286 | 2023-09-11 20:07:49.831 INFO: Epoch 44: loss=3.6612, RMSE_E_per_atom=9.8 meV, RMSE_F=180.9 meV / A 1287 | 2023-09-11 20:07:51.988 INFO: Epoch 45: loss=3.6236, RMSE_E_per_atom=9.8 meV, RMSE_F=180.0 meV / A 1288 | 2023-09-11 20:07:54.127 INFO: Epoch 46: loss=3.5967, RMSE_E_per_atom=9.7 meV, RMSE_F=179.3 meV / A 1289 | 2023-09-11 20:07:56.282 INFO: Epoch 47: loss=3.5854, RMSE_E_per_atom=9.8 meV, RMSE_F=179.0 meV / A 1290 | 2023-09-11 20:07:58.418 INFO: Epoch 48: loss=3.5665, RMSE_E_per_atom=10.0 meV, RMSE_F=178.4 meV / A 1291 | 2023-09-11 20:08:00.555 INFO: Epoch 49: loss=3.5813, RMSE_E_per_atom=10.3 meV, RMSE_F=178.6 meV / A 1292 | 2023-09-11 20:08:00.555 INFO: Training complete 1293 | 2023-09-11 20:08:00.556 INFO: Computing metrics for training, validation, and test sets 1294 | 2023-09-11 20:08:00.558 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-14.pt 1295 | 2023-09-11 20:08:00.569 INFO: Loaded model from epoch 14 1296 | 2023-09-11 20:08:00.666 INFO: Evaluating train ... 1297 | 2023-09-11 20:08:01.526 INFO: Evaluating valid ... 1298 | 2023-09-11 20:08:01.747 INFO: Evaluating Default ... 1299 | 2023-09-11 20:08:02.620 INFO: 1300 | +-------------+---------------------+------------------+-------------------+ 1301 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 1302 | +-------------+---------------------+------------------+-------------------+ 1303 | | train | 733.5 | 273.4 | 12.09 | 1304 | | valid | 729.0 | 221.5 | 17.17 | 1305 | | Default | 748.3 | 160.6 | 5.91 | 1306 | +-------------+---------------------+------------------+-------------------+ 1307 | 2023-09-11 20:08:02.621 INFO: Saving model to checkpoints/model_run-1234.model 1308 | 2023-09-11 20:08:02.668 INFO: Loading checkpoint: checkpoints/model_run-1234_epoch-48_swa.pt 1309 | 2023-09-11 20:08:02.678 INFO: Loaded model from epoch 48 1310 | 2023-09-11 20:08:02.775 INFO: Evaluating train ... 1311 | 2023-09-11 20:08:03.609 INFO: Evaluating valid ... 1312 | 2023-09-11 20:08:03.834 INFO: Evaluating Default ... 1313 | 2023-09-11 20:08:04.729 INFO: 1314 | +-------------+---------------------+------------------+-------------------+ 1315 | | config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | 1316 | +-------------+---------------------+------------------+-------------------+ 1317 | | train | 7.6 | 204.9 | 9.06 | 1318 | | valid | 10.0 | 178.4 | 13.83 | 1319 | | Default | 5.7 | 72.4 | 2.67 | 1320 | +-------------+---------------------+------------------+-------------------+ 1321 | 2023-09-11 20:08:04.729 INFO: Saving model to checkpoints/model_run-1234_swa.model 1322 | 2023-09-11 20:08:04.776 INFO: Done 1323 | -------------------------------------------------------------------------------- /mace-users/maceTests/maceTests.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ilyes319/mace-tutorials/1172df9fb93cbaad6b3abda87526ec3484ef33fe/mace-users/maceTests/maceTests.zip -------------------------------------------------------------------------------- /mace-users/model.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ilyes319/mace-tutorials/1172df9fb93cbaad6b3abda87526ec3484ef33fe/mace-users/model.model -------------------------------------------------------------------------------- /mace-users/model_swa.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ilyes319/mace-tutorials/1172df9fb93cbaad6b3abda87526ec3484ef33fe/mace-users/model_swa.model --------------------------------------------------------------------------------