.gitignore
LICENSE.md
MANIFEST.in
README.md
pyproject.toml
quickstart.ipynb
.github/workflows/publishToPyPI.yaml
alignn/__init__.py
alignn/cli.py
alignn/config.py
alignn/config.yaml
alignn/data.py
alignn/graphs.py
alignn/pretrained.py
alignn/profile.py
alignn/run_alignn_ff.py
alignn/train.py
alignn/train_folder.py
alignn/train_folder_ff.py
alignn/train_props.py
alignn/utils.py
alignn/examples/sample_data/POSCAR-JVASP-10.vasp
alignn/ff/__init__.py
alignn/ff/ff.py
alignn/models/__init__.py
alignn/models/alignn.py
alignn/models/alignn_atomwise.py
alignn/models/alignn_cgcnn.py
alignn/models/alignn_layernorm.py
alignn/models/dense_alignn.py
alignn/models/densegcn.py
alignn/models/gcn.py
alignn/models/icgcnn.py
alignn/models/modified_cgcnn.py
alignn/models/utils.py
alignn/scripts/__init__.py
alignn/scripts/alignn_evac.py
alignn/scripts/all_train_cgcnn.py
alignn/scripts/compare_cfid.py
alignn/scripts/cubic_mat_relax.py
alignn/scripts/data_1.json
alignn/scripts/dataset_props.json
alignn/scripts/defect.py
alignn/scripts/early_stopping_checker.py
alignn/scripts/ev_curve.py
alignn/scripts/ev_curve_comp.py
alignn/scripts/final_model.py
alignn/scripts/graph_viz.py
alignn/scripts/make_test_split_cross_pred.py
alignn/scripts/plot_ff_results.py
alignn/scripts/plot_phonons_ff.py
alignn/scripts/predict.py
alignn/scripts/predict_db.py
alignn/scripts/predict_db_all.py
alignn/scripts/train_all_hmof.py
alignn/scripts/train_all_hpov.py
alignn/scripts/train_all_jv.py
alignn/scripts/train_all_jv_class.py
alignn/scripts/train_all_jv_dal.py
alignn/scripts/train_all_mp.py
alignn/scripts/train_all_oqmd.py
alignn/scripts/train_all_pdbbind.py
alignn/scripts/train_all_qetb.py
alignn/scripts/train_all_qm9_jctc.py
alignn/scripts/train_all_qmof.py
alignn/scripts/train_cgcnn_repo.py
alignn/scripts/train_edos_pdos.py
alignn/scripts/train_megnet.py
alignn/tests/test_alignn_ff.py
alignn/tests/test_force_reduction.py
alignn/tests/test_prop.py
example.SigmaPhase/0-Cr8Fe18Ni4.POSCAR
example.SigmaPhase/1-Cr16Fe8Ni6.POSCAR
example.SigmaPhase/10-Ce4Ti4O12.POSCAR
example.SigmaPhase/11-Fe10Ni20.POSCAR
example.SigmaPhase/12-Gd4Cr4O12.POSCAR
example.SigmaPhase/13-Fe16Ni14.POSCAR
example.SigmaPhase/14-Fe24Ni6.POSCAR
example.SigmaPhase/15-Ta4Tl4O12.POSCAR
example.SigmaPhase/16-Fe18Ni12.POSCAR
example.SigmaPhase/17-Pr4Ga4O12.POSCAR
example.SigmaPhase/18-Fe28Ni2.POSCAR
example.SigmaPhase/19-Fe4Ni26.POSCAR
example.SigmaPhase/2-Fe8Ni22.POSCAR
example.SigmaPhase/20-Fe8Ni22.POSCAR
example.SigmaPhase/21-Fe10Ni20.POSCAR
example.SigmaPhase/22-Fe10Ni20.POSCAR
example.SigmaPhase/23-Fe12Ni18.POSCAR
example.SigmaPhase/24-Fe16Ni14.POSCAR
example.SigmaPhase/25-Fe12Ni18.POSCAR
example.SigmaPhase/26-Fe8Ni22.POSCAR
example.SigmaPhase/27-Cr28Fe2.POSCAR
example.SigmaPhase/28-Fe26Ni4.POSCAR
example.SigmaPhase/29-Fe12Ni18.POSCAR
example.SigmaPhase/3-Cr18Fe12.POSCAR
example.SigmaPhase/30-Cr26Fe4.POSCAR
example.SigmaPhase/4-Fe30.POSCAR
example.SigmaPhase/5-Cr22Fe8.POSCAR
example.SigmaPhase/6-Fe2Ni28.POSCAR
example.SigmaPhase/7-Cr18Fe12.POSCAR
example.SigmaPhase/8-Cr2Fe16Ni12.POSCAR
example.SigmaPhase/9-Pb8O12.POSCAR
mpdd_alignn.egg-info/PKG-INFO
mpdd_alignn.egg-info/SOURCES.txt
mpdd_alignn.egg-info/dependency_links.txt
mpdd_alignn.egg-info/requires.txt
mpdd_alignn.egg-info/top_level.txt