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A community template on using AI in Quantum Chemistry applications #157

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A community template on using AI in Quantum Chemistry applications #157

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9f661a7
Added a new community template for AI in computational chemistry
karsar Dec 9, 2024
8e284bb
Removed unnecessary files
karsar Dec 9, 2024
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23 changes: 23 additions & 0 deletions templates/MACE/aspirin/aspirin_i.xyz
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21
-406757.5912640221
C 2.2393 -0.3791 0.263 -1.8342235724199345 1.0243422546435585 -2.2543675968818286
C 0.8424 1.9231 -0.4249 -5.591218505993106 3.309947916554474 -4.351241814202116
C 2.8709 0.8456 0.2722 10.418566672065914 1.8167662124620771 3.0534166566152257
C 2.1751 1.9935 -0.0703 4.368071217417887 2.724674552067337 -0.6607672787856174
C -3.4838 0.4953 -0.0896 12.734432897968423 6.150024154554914 -22.55665960891591
C 0.891 -0.4647 -0.0939 17.07562357556979 -21.519462409575137 6.482720010705403
C 0.1908 0.6991 -0.4402 17.672138859460603 -2.5279522871197924 10.232899560602233
O -0.9633 -1.8425 -0.4185 -21.761366282279926 -13.004609632046286 -3.5406889760393843
O -1.6531 0.8889 1.3406 6.739812810181667 3.7175695263667086 24.810812505027446
O 0.8857 -2.8883 0.2267 56.17724192114808 12.013353747302904 12.981529441068616
C 0.209 -1.772 -0.1069 -36.624724852586375 -9.130682491313335 -7.689925680840504
C -2.0185 0.6853 0.2071 -19.294461082691402 2.3522342221469987 39.64692577448302
O -1.1189 0.6285 -0.7886 -22.633992461721434 9.279295816206334 -48.17346319307507
H 0.3962 -3.7219 0.2035 -20.280029988378665 4.8815280035211055 -6.036836215230837
H 2.7867 -1.2719 0.5268 1.4100065194139182 -7.83443201508828 1.5333644164256273
H 0.3069 2.8224 -0.6911 -7.049602938267278 5.1625303286628315 -1.6637621588358686
H 3.913 0.9108 0.5482 8.59088822864889 0.6221194865601325 2.4642140511070694
H 2.6781 2.9492 -0.0604 3.4005013876011967 8.230906774895088 -0.0026730380257048757
H -3.736 -0.5623 -0.012 0.3959199762841433 -6.127246351237042 -1.133668533722564
H -4.0763 1.0637 0.6273 2.0821138935464574 0.9967566887042344 4.038063882192225
H -3.6988 0.8471 -1.0986 -5.995698274968782 -2.137664498268801 -7.179892203671586
3 changes: 3 additions & 0 deletions templates/MACE/aspirin/aspirin_i.xyz:Zone.Identifier
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[ZoneTransfer]
ZoneId=3
ReferrerUrl=C:\Users\B308\Downloads\MACE_checked.zip
11,500 changes: 11,500 additions & 0 deletions templates/MACE/aspirin/aspirin_test.xyz
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3 changes: 3 additions & 0 deletions templates/MACE/aspirin/aspirin_test.xyz:Zone.Identifier
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[ZoneTransfer]
ZoneId=3
ReferrerUrl=C:\Users\B308\Downloads\MACE_checked.zip
34,500 changes: 34,500 additions & 0 deletions templates/MACE/aspirin/aspirin_train.xyz
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3 changes: 3 additions & 0 deletions templates/MACE/aspirin/aspirin_train.xyz:Zone.Identifier
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[ZoneTransfer]
ZoneId=3
ReferrerUrl=C:\Users\B308\Downloads\MACE_checked.zip
26 changes: 26 additions & 0 deletions templates/MACE/azobenzene/azobenzene_i.xyz
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24
-358809.26928227756
N 0.312712 -0.189125 -0.652257 14.980950548184 6.03615897476 20.153490175318
N -0.425152 0.027819 0.348336 47.332233869147 35.727401880478 35.67224596081
C -1.813819 0.089702 0.294973 52.838553704118 18.053244917416 -24.401843100646
C -2.503205 1.262821 0.679907 -26.793935520784 -89.406133055246 -33.057545924911
C -3.862655 1.277362 0.423995 27.684542915314 -7.331602809957 15.258045150411
C -4.493193 0.110962 0.058743 -17.059588435384 -17.1474505369 -18.885399882339
C -3.727232 -0.946623 -0.396182 -18.423169965626 -30.308250543835 -24.564458975676
C -2.336991 -0.924111 -0.404978 -65.269248043389 -57.091721846846 -17.85679136185
C 1.782237 -0.095164 -0.283252 -21.817508479689 -27.000634983265 -25.795393133875
C 2.652016 -0.838469 -1.112532 -37.714499732559 14.419701180278 3.6560132381
C 3.985657 -0.868147 -0.925765 55.120780565688 22.575206636169 9.32044241364
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C 3.654121 0.623069 1.077816 8.101144026126 -21.965135425279 -21.663116209494
C 2.288923 0.622481 0.793765 -4.123308533118 -22.757233683108 1.354592062957
H -1.822729 1.928332 0.98749 41.439245449149 82.081986880844 31.676629913227
H -4.376979 2.171997 0.387623 -30.151694363317 46.951752738116 12.961870571444
H -5.57877 -0.000357 -0.054199 3.642831650253 10.343369859435 1.559221235481
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H 4.611286 -1.31671 -1.786974 -11.709672257438 12.126084825202 42.278454239123
H 5.599695 0.011134 0.251777 -23.15529942969 -6.903857119589 6.57940479815
H 4.069632 1.117398 1.968297 -2.398113181118 -1.302897500834 -8.425443990968
H 1.531712 0.890704 1.486334 -14.963833302832 24.94928858626 19.205019332925
3 changes: 3 additions & 0 deletions templates/MACE/azobenzene/azobenzene_i.xyz:Zone.Identifier
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[ZoneTransfer]
ZoneId=3
ReferrerUrl=C:\Users\B308\Downloads\MACE_checked.zip
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