Path |
Digest |
Size |
alignn/__init__.py |
sha256=yYH8qYum3KgKDpV65XWOr8ccuxujelbhsZ42W2yl20I
|
48 |
alignn/cli.py |
sha256=qqYAA6FZA_X9UekBnmY-zl4jeyJ5FupiBV2h_crupeA
|
1871 |
alignn/config.py |
sha256=z3SXbsO_kn9v-GMqNnCfaCXGlTw0ZAMgstqeuVEmeGI
|
6022 |
alignn/data.py |
sha256=t0NMLXKBrwbNsvE2yYqBR8eq22jFcN7-pcYq1liAvcY
|
20309 |
alignn/graphs.py |
sha256=o_97vCGWCzrZwtEkU8_4Ow4tv57dInEVLh5uIIJS9h4
|
32087 |
alignn/pretrained.py |
sha256=C2Gjup1E-RQUyFYkDgNGWFKZmtn3hEqPK1weUOVhLKE
|
13787 |
alignn/profile.py |
sha256=fZfLkrYfAPfELs-uueXF2wDffU1eNH3BN6YuFG_pxCU
|
2454 |
alignn/run_alignn_ff.py |
sha256=-kpSnKFEhE7OPCXPEyFvi0XmvYu-NDfRqeWhOswS9Ds
|
7857 |
alignn/train.py |
sha256=rZfje2155CvtBwapiMGMVt92enhtkz8VMtU8F0z2B54
|
34111 |
alignn/train_alignn.py |
sha256=azKji-WpWkp0bOON71SWDhCCc4xsyYnD-eypkpI92So
|
13008 |
alignn/train_props.py |
sha256=6InY9hZK-Ws2a8zDeXxNvpK0uP3V5Cx6pFWl8iIky7w
|
5816 |
alignn/utils.py |
sha256=Nc6s0MC8r4eFvf8SpDit8rrv1wcF6l6R2ySgX2MB43A
|
1178 |
alignn/ff/__init__.py |
sha256=2JT_Fle45OuAqlsxbb3OF0YHv-ZRcPGizvCNef6gf4E
|
31 |
alignn/ff/ff.py |
sha256=TEYqDRyU6ROZB4iSJ4pl8B7rPDt_ATRXt1P2D5lQjs0
|
50046 |
alignn/models/__init__.py |
sha256=Ee9qnuWoWwkeRhI-UZ2tmS17sGvs336o7BOd0W6sdxY
|
402 |
alignn/models/alignn.py |
sha256=fsb9834_h0ZSgUB4Sawa7NA9glkSpHA--CzGmAIjbUA
|
11431 |
alignn/models/alignn_atomwise.py |
sha256=mwYQsrtWbwRM7q81ArMB7vOFqPQ6txz-pf4PKAXh7A0
|
19678 |
alignn/models/utils.py |
sha256=S7dVqvjcCX8RbbDdEjvbzmgqPKlgL3LClW9ygueat_U
|
1234 |
alignn/scripts/__init__.py |
sha256=uggVgTx0YBgpOK3nOifiMsUSjGFCHR0NJe5NDpKqhNk
|
27 |
alignn/scripts/alignn_evac.py |
sha256=07FCBU_LKH9cod4dt2b9lFb66a5SCB8lkH11ZLgYdk4
|
4124 |
alignn/scripts/all_train_cgcnn.py |
sha256=3aEtHnkO0FejdtSBh4L4KPacFFAE-uTClFC_SLbkDMs
|
1586 |
alignn/scripts/compare_cfid.py |
sha256=KMFZAD4ahQPCK-FnR7EEN5R1koz67KZf0REDC0rmfYc
|
3359 |
alignn/scripts/cubic_mat_relax.py |
sha256=f-CgZL4pb1yagm3kWsivUn5Ol8Znidhbbf9sxfRUNkk
|
1437 |
alignn/scripts/defect.py |
sha256=Au0kp-OMIpNAiNuOjgf21vDTagTewBDp0ltLWgU-Hk4
|
2188 |
alignn/scripts/early_stopping_checker.py |
sha256=YlebURXyGl1d2w1w2nDHfaSpmEil9hanZaxQqcIwfuw
|
1442 |
alignn/scripts/ev_curve.py |
sha256=opajAb1ysgeZYSuHx6tB7CA10oKLqz_7leQzlt7YMzI
|
5445 |
alignn/scripts/ev_curve_comp.py |
sha256=CWvTitqMB0RKmKYM39BFLR0ukZ0DEXfjcLKxOZ8ha_c
|
1593 |
alignn/scripts/final_model.py |
sha256=ZwhVNr9gED5YWAZsWZAm1Q6Kls1_CN0BPOitPoeZydw
|
1340 |
alignn/scripts/graph_viz.py |
sha256=mn3rrG8_MVDsmERpjnFGy-SAw2SkRd8XbQnNw6SaZE4
|
382 |
alignn/scripts/make_test_split_cross_pred.py |
sha256=t7ehjuHD3IrF3hEnuSld0oikdhoHJfxAqVrxw_sQ5r0
|
1923 |
alignn/scripts/plot_ff_results.py |
sha256=q-bKe6Rmzs6ih92MeNobXyFPxXzlTju39bpNYDH4VD8
|
4270 |
alignn/scripts/plot_phonons_ff.py |
sha256=KlwGJWFKVQ9T01iFXkUrV08eo64JfODZhNbLCleAah4
|
2022 |
alignn/scripts/predict.py |
sha256=-3BFqBSkHQX72E9Be8Fgc4XTsL8nBsNy0t53E_xHXrc
|
1192 |
alignn/scripts/predict_db.py |
sha256=2n5pBBx1hbywsyXfcKil9Rxv56JE9DwB6eSDRpqwYWM
|
2283 |
alignn/scripts/predict_db_all.py |
sha256=z6n12CpDfwtd08enFGluH1SggzDyn3mSbHUFMv35yC4
|
4631 |
alignn/scripts/train_all_hmof.py |
sha256=VH3TBCQr2kecSCTT7twqWygm0a-khkr4jSqbq0khvgM
|
1315 |
alignn/scripts/train_all_hpov.py |
sha256=6vG6JseCbjKDPwnPwP_RKlxcToAB_oZtIG_PWDvEKLg
|
1297 |
alignn/scripts/train_all_jv.py |
sha256=9V4MHKkViwPlmTQ9B1aRz7tGOiK8RBGiN7Ys1H1cM4k
|
1725 |
alignn/scripts/train_all_jv_class.py |
sha256=fQ4NFr54uonQNMuPPGMHRydNKByNGv5KNDZGnDlIFf0
|
1751 |
alignn/scripts/train_all_jv_dal.py |
sha256=1tWt72LstFuuILsoYZMfe3famLjcfrtDEg-slTGPUes
|
1737 |
alignn/scripts/train_all_mp.py |
sha256=v9Z-zDZjPzbWuu6wzkwM-uPcl4bCatAYlUz15olQZTc
|
1376 |
alignn/scripts/train_all_oqmd.py |
sha256=0n7cWamA8NPNG2R7Km7arvacznFX6-qT6w_b7xD90-w
|
1413 |
alignn/scripts/train_all_pdbbind.py |
sha256=4E0VdVfVw7dL8yxuSD-vSM6HNxYHa3-0SMJyhUzFgPM
|
1242 |
alignn/scripts/train_all_qetb.py |
sha256=2aRoG9Kt0f3ANK_AXdqZodmnm-Ak92ixvSiZkTO9CZ4
|
1427 |
alignn/scripts/train_all_qm9_jctc.py |
sha256=zxR-jrVRoDNYSwkRg361gEHCeVbU6o9WabVG5hK3k2s
|
1336 |
alignn/scripts/train_all_qmof.py |
sha256=z4bY3OXrMbilfmHKAYotzkYLfzjKGvWPizuSuHt6B-Y
|
1411 |
alignn/scripts/train_cgcnn_repo.py |
sha256=vjzjJgX5hxnOGPWVaumf9AE9FLl4sURu_3o_1dPO2UQ
|
1924 |
alignn/scripts/train_edos_pdos.py |
sha256=W8h0fr0ijk8ngwt7uSXKFk9FeUww5YTnZEmvXpaMPcI
|
1235 |
alignn/scripts/train_megnet.py |
sha256=Kh_r-D2loX65Gzta2HgdIO5vphyGE8PBciXr4LhIBhw
|
4257 |
alignn-2024.3.4.data/scripts/pretrained.py |
sha256=m4xyTmDVaTeOLl7zOLigXso-R4QJQEpBAt2GocN8Ees
|
13774 |
alignn-2024.3.4.data/scripts/run_alignn_ff.py |
sha256=exxgdrH4DuxTLfiU974BEOf7_jpOIjOCi_A240qWxtY
|
7844 |
alignn-2024.3.4.data/scripts/train_alignn.py |
sha256=c5-FGy2Rl-8XKgO835PfIqnI7_Ehz-E8SDM8WjLlqwo
|
12995 |
alignn-2024.3.4.dist-info/LICENSE.rst |
sha256=g8UZ4xWi2mx4qoIpieiWNYqHDrtRJGswSfZx64S28W4
|
1878 |
alignn-2024.3.4.dist-info/METADATA |
sha256=JaRgZU_iZZru5VLgmklhpIHu4T2LLNAG9K7JZTi8JX4
|
30407 |
alignn-2024.3.4.dist-info/WHEEL |
sha256=-G_t0oGuE7UD0DrSpVZnq1hHMBV9DD2XkS5v7XpmTnk
|
110 |
alignn-2024.3.4.dist-info/top_level.txt |
sha256=MxXtuoBcRGTrFBFFYoYX0DOPiitSQQPiJX8W-n5laN4
|
7 |
alignn-2024.3.4.dist-info/RECORD |
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