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‎examples/allegro-pol/SiO2.xyz‎

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Lattice="9.97060582 0.0 0.0 -4.98530291 8.634797931240975 0.0 0.0 0.0 10.95705942" Properties=species:S:1:pos:R:3 pbc="T T T"
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Si -1.179706301 2.043311228 4.565438736
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Si 1.312964285 2.274118001 2.739272561
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Si 2.359415637 0.000002954 0.913100053
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O -1.083687128 3.188843421 0.237177664
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O 0.810784832 3.661485255 2.063349026
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O 0.272872565 1.784530781 3.889529133
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O 1.409015610 1.128571505 1.588994085
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O 2.765537669 2.532905391 3.415172492
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O 3.303456879 0.655920717 5.241349682
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Si -1.179705260 2.043315427 10.043959527
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Si 1.312961838 2.274119413 8.217787079
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Si 2.359412522 -0.000000046 6.391620844
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O -1.083684459 3.188838044 5.715710107
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O 0.810791514 3.661478811 7.541887148
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O 0.272863734 1.784529054 9.368065793
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O 1.409012690 1.128580016 7.067530745
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O 2.765546591 2.532902826 8.893710614
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O 3.303462870 0.655921094 10.719882125
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Si -3.672340860 6.360685423 4.565441174
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Si -1.179687683 6.591499487 2.739281798
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Si -0.133261917 4.317404554 0.913096022
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O -3.576287140 7.506226145 0.237176449
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O -1.681852974 7.978880156 2.063372286
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O -2.219756816 6.101880477 3.889531188
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O -1.083669333 5.445975836 1.588991616
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O 0.272887531 6.850288293 3.415173964
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O 0.810786438 4.973326281 5.241358021
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Si -3.672340447 6.360685933 10.043966769
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Si -1.179693570 6.591496140 8.217795120
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Si -0.133266276 4.317401471 6.391621412
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O -3.576290075 7.506227071 5.715702937
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O -1.681848414 7.978867852 7.541904085
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O -2.219765886 6.101879123 9.368073101
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O -1.083685151 5.445974061 7.067531367
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O 0.272899166 6.850277697 8.893703134
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O 0.810792715 4.973320112 10.719881752
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Si 3.805612490 2.043288824 4.565438168
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Si 6.298249911 2.274103458 2.739264520
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Si 7.344685767 0.000002813 0.913092811
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O 3.901625177 3.188827252 0.237178037
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O 5.796064860 3.661476698 2.063356506
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O 5.258194406 1.784488149 3.889528511
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O 6.394265257 1.128565967 1.588986777
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O 7.750826221 2.532910412 3.415155555
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O 8.288728263 0.655955446 5.241356852
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Si 3.805612981 2.043294141 10.043963558
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Si 6.298249867 2.274110229 8.217777842
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Si 7.344685532 0.000002200 6.391618406
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O 3.901633658 3.188824901 5.715701768
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O 5.796079854 3.661471920 7.541885676
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O 5.258188035 1.784502735 9.368068262
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O 6.394261894 1.128574498 7.067528690
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O 7.750839156 2.532912614 8.893687354
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O 8.288725993 0.655957525 10.719883340
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Si 1.312961077 6.360683803 4.565452347
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Si 3.805599879 6.591495121 2.739275398
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Si 4.852027080 4.317401431 0.913093439
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O 1.408987308 7.506217018 0.237171207
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O 3.303412894 7.978863555 2.063359531
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O 2.765540050 6.101882464 3.889545809
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O 3.901610116 5.445960007 1.588985577
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O 5.258180124 6.850273932 3.415163351
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O 5.796087987 4.973325423 5.241351020
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Si 1.312965778 6.360679496 10.043966141
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Si 3.805602305 6.591493721 8.217784242
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Si 4.852033160 4.317399514 6.391607233
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O 1.408982140 7.506222259 5.715708769
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O 3.303421121 7.978854769 7.541896289
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O 2.765534602 6.101873469 9.368074301
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O 3.901615182 5.445969223 7.067514069
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O 5.258191846 6.850271200 8.893700109
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O 5.796080865 4.973327277 10.719888582

‎examples/allegro-pol/allegro_pol_sio2.py‎

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MODEL_PATH = "allegro-pol-SiO2.nequip.pt2"
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STRUCTURE_XYZ_PATH = Path(__file__).resolve().parent / "SiO2-sc222.xyz"
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STRUCTURE_XYZ_PATH = Path(__file__).resolve().parent / "SiO2.xyz"
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DEVICE = torch.device("cuda" if torch.cuda.is_available() else "cpu")
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DTYPE = torch.float64
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