| Path |
Digest |
Size |
| alignn/__init__.py |
sha256=4UBp42nCoWkgkQFvrP9hc0Ej9ZDOSP0mglEm2Ekh6a0
|
49 |
| alignn/cli.py |
sha256=0IwPx_d4mjnyQajK4tNLqgbBLCvX-eph7bNLyvYMAP0
|
1872 |
| alignn/config.py |
sha256=RgT5JZZcnC9jhUr5IHV-zMaetVc92CbAX82FyoGyJuY
|
6032 |
| alignn/data.py |
sha256=sHqs-SQdlz1-gyGvG55wnmooMfCGErCgyPpmRiZweqo
|
17090 |
| alignn/dataset.py |
sha256=1DB6tr6bDAo9t9BZu5o6zTzrk7xV3UIUbrfeBYFk9tY
|
4718 |
| alignn/graphs.py |
sha256=WwtKa9c7aiWy7cGThNh0_PPOn0U59nbh4FySz2sg-A0
|
32164 |
| alignn/lmdb_dataset.py |
sha256=s7sORZjCJx6iu76qy6yvyKKyNeHCZfwxJqWptJt2Rqc
|
6648 |
| alignn/pretrained.py |
sha256=qeNZi71Bz0m5r7GdBvL8aAvjP2en7MV7Tkej6F8pVyI
|
14433 |
| alignn/profiler.py |
sha256=f-8pLqSj9oHJPmyL-gAzJ7odJXdteYgF6_KDJYoEkqo
|
2452 |
| alignn/run_alignn_ff.py |
sha256=-kpSnKFEhE7OPCXPEyFvi0XmvYu-NDfRqeWhOswS9Ds
|
7857 |
| alignn/train.py |
sha256=jpi_0aTyGOKhUFE1r8osBryACiP1Xwsmd7YeaA6szOk
|
36955 |
| alignn/train_alignn.py |
sha256=-T9eH_QOiCiX5ALnHf3zcYYNsy6k2tEQ0e-GodowuOc
|
14789 |
| 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/all_models_ff.json |
sha256=yJooIOTPlQzE7MgVEdYZv5EN8MwAwWe1B3_XrcZQLUI
|
972 |
| alignn/ff/ff.py |
sha256=oLOoaT-UG1ErUI2oZN26QHLD2HuaRNBNWswDVjSUtA0
|
49561 |
| alignn/models/__init__.py |
sha256=Ee9qnuWoWwkeRhI-UZ2tmS17sGvs336o7BOd0W6sdxY
|
402 |
| alignn/models/alignn.py |
sha256=fsb9834_h0ZSgUB4Sawa7NA9glkSpHA--CzGmAIjbUA
|
11431 |
| alignn/models/alignn_atomwise.py |
sha256=FVcBAohr4K3zVHQanLcC7aWARsaGn_z4PLs8lw5F2kg
|
20680 |
| 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-2024.8.30.data/scripts/pretrained.py |
sha256=LnA4WPuq9Fl3gnpZrtAVvK4dDp5ocGK5sWH1dLMpX7c
|
14420 |
| alignn-2024.8.30.data/scripts/run_alignn_ff.py |
sha256=exxgdrH4DuxTLfiU974BEOf7_jpOIjOCi_A240qWxtY
|
7844 |
| alignn-2024.8.30.data/scripts/train_alignn.py |
sha256=QJOiiklZsU6O71z5nHI-RceV3zDTV8zjEbuflv1XkT0
|
14776 |
| alignn-2024.8.30.dist-info/LICENSE.rst |
sha256=g8UZ4xWi2mx4qoIpieiWNYqHDrtRJGswSfZx64S28W4
|
1878 |
| alignn-2024.8.30.dist-info/METADATA |
sha256=wdW_tBWdAykND3b2dEelsFyLXX85oHLKK5myyR2lg-8
|
32679 |
| alignn-2024.8.30.dist-info/WHEEL |
sha256=XRxW4r1PNiVhMpP4bT9oWtu3HyndxpJ84SkubFgzp_Y
|
109 |
| alignn-2024.8.30.dist-info/top_level.txt |
sha256=MxXtuoBcRGTrFBFFYoYX0DOPiitSQQPiJX8W-n5laN4
|
7 |
| alignn-2024.8.30.dist-info/RECORD |
— |
— |