.gitignore
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LICENSE.rst
README.md
environment.yml
mkdocs.yml
pyproject.toml
setup.py
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.github/workflows/main.yml
alignn/__init__.py
alignn/cli.py
alignn/config.py
alignn/data.py
alignn/dataset.py
alignn/graphs.py
alignn/lmdb_dataset.py
alignn/pretrained.py
alignn/pretrained2.py
alignn/profiler.py
alignn/pure_lmdb_dataset.py
alignn/run_alignn_ff.py
alignn/torch_graph_builder.py
alignn/train.py
alignn/train_alignn.py
alignn/train_props.py
alignn/utils.py
alignn.egg-info/PKG-INFO
alignn.egg-info/SOURCES.txt
alignn.egg-info/dependency_links.txt
alignn.egg-info/requires.txt
alignn.egg-info/top_level.txt
alignn/examples/lammps/README.md
alignn/examples/lammps/build_si.py
alignn/examples/lammps/build_sio2.py
alignn/examples/lammps/export_smooth.py
alignn/examples/lammps/get_model.py
alignn/examples/lammps/handsoff.md
alignn/examples/lammps/melt_quench_si.in
alignn/examples/lammps/melt_quench_sio2.in
alignn/examples/lammps/nve_si_stability.in
alignn/examples/recipes/atomwise/README.md
alignn/examples/recipes/atomwise/config_example.json
alignn/examples/recipes/atomwise/make_toy_dataset.py
alignn/examples/recipes/forcefield/README.md
alignn/examples/recipes/forcefield/config_example.json
alignn/examples/recipes/forcefield/make_toy_dataset.py
alignn/examples/recipes/knn/README.md
alignn/examples/recipes/knn/config_example.json
alignn/examples/recipes/knn/make_toy_dataset.py
alignn/examples/recipes/radius/README.md
alignn/examples/recipes/radius/config_example.json
alignn/examples/recipes/radius/make_toy_dataset.py
alignn/examples/recipes/spectra/README.md
alignn/examples/recipes/spectra/config_example.json
alignn/examples/recipes/spectra/make_toy_dataset.py
alignn/examples/recipes/tensor/README.md
alignn/examples/recipes/tensor/config_example.json
alignn/examples/recipes/tensor/make_toy_dataset.py
alignn/examples/sample_data/POSCAR-JVASP-10.vasp
alignn/examples/sample_data/POSCAR-JVASP-107772.vasp
alignn/examples/sample_data/POSCAR-JVASP-13526.vasp
alignn/examples/sample_data/POSCAR-JVASP-1372.vasp
alignn/examples/sample_data/POSCAR-JVASP-14014.vasp
alignn/examples/sample_data/POSCAR-JVASP-14441.vasp
alignn/examples/sample_data/POSCAR-JVASP-14873.vasp
alignn/examples/sample_data/POSCAR-JVASP-15345.vasp
alignn/examples/sample_data/POSCAR-JVASP-1996.vasp
alignn/examples/sample_data/POSCAR-JVASP-21210.vasp
alignn/examples/sample_data/POSCAR-JVASP-22556.vasp
alignn/examples/sample_data/POSCAR-JVASP-27901.vasp
alignn/examples/sample_data/POSCAR-JVASP-28397.vasp
alignn/examples/sample_data/POSCAR-JVASP-28565.vasp
alignn/examples/sample_data/POSCAR-JVASP-28634.vasp
alignn/examples/sample_data/POSCAR-JVASP-28704.vasp
alignn/examples/sample_data/POSCAR-JVASP-42300.vasp
alignn/examples/sample_data/POSCAR-JVASP-48166.vasp
alignn/examples/sample_data/POSCAR-JVASP-50332.vasp
alignn/examples/sample_data/POSCAR-JVASP-60596.vasp
alignn/examples/sample_data/POSCAR-JVASP-60702.vasp
alignn/examples/sample_data/POSCAR-JVASP-63912.vasp
alignn/examples/sample_data/POSCAR-JVASP-64003.vasp
alignn/examples/sample_data/POSCAR-JVASP-64045.vasp
alignn/examples/sample_data/POSCAR-JVASP-64240.vasp
alignn/examples/sample_data/POSCAR-JVASP-64377.vasp
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alignn/examples/sample_data/POSCAR-JVASP-76308.vasp
alignn/examples/sample_data/POSCAR-JVASP-76309.vasp
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alignn/examples/sample_data/POSCAR-JVASP-76313.vasp
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alignn/examples/sample_data/POSCAR-JVASP-76515.vasp
alignn/examples/sample_data/POSCAR-JVASP-76516.vasp
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alignn/examples/sample_data/POSCAR-JVASP-76536.vasp
alignn/examples/sample_data/POSCAR-JVASP-76548.vasp
alignn/examples/sample_data/POSCAR-JVASP-76549.vasp
alignn/examples/sample_data/POSCAR-JVASP-76562.vasp
alignn/examples/sample_data/POSCAR-JVASP-76567.vasp
alignn/examples/sample_data/POSCAR-JVASP-86097.vasp
alignn/examples/sample_data/POSCAR-JVASP-86205.vasp
alignn/examples/sample_data/POSCAR-JVASP-86436.vasp
alignn/examples/sample_data/POSCAR-JVASP-86726.vasp
alignn/examples/sample_data/POSCAR-JVASP-86968.vasp
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alignn/examples/sample_data/POSCAR-JVASP-89265.vasp
alignn/examples/sample_data/POSCAR-JVASP-90228.vasp
alignn/examples/sample_data/POSCAR-JVASP-90532.vasp
alignn/examples/sample_data/POSCAR-JVASP-90856.vasp
alignn/examples/sample_data/POSCAR-JVASP-97378.vasp
alignn/examples/sample_data/POSCAR-JVASP-97499.vasp
alignn/examples/sample_data/POSCAR-JVASP-97570.vasp
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alignn/examples/sample_data/POSCAR-JVASP-97984.vasp
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alignn/examples/sample_data/POSCAR-JVASP-98224.vasp
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alignn/examples/sample_data/POSCAR-JVASP-98284.vasp
alignn/examples/sample_data/POSCAR-JVASP-98550.vasp
alignn/examples/sample_data/config_example.json
alignn/examples/sample_data/id_prop.csv
alignn/examples/sample_data/scripts/generate_sample_data_reg.py
alignn/examples/sample_data_ff/config_example_atomwise.json
alignn/examples/sample_data_ff/econfig_example_atomwise.json
alignn/examples/sample_data_ff/id_prop.json
alignn/examples/sample_data_ff/mlearn_data/generate_mlearn_data.py
alignn/examples/sample_data_ff/mlearn_data/Cu/config.json
alignn/examples/sample_data_ff/mlearn_data/Cu/config_dgl.json
alignn/examples/sample_data_ff/mlearn_data/Cu/id_prop.json
alignn/examples/sample_data_ff/mlearn_data/Ge/config.json
alignn/examples/sample_data_ff/mlearn_data/Ge/config_dgl.json
alignn/examples/sample_data_ff/mlearn_data/Ge/id_prop.json
alignn/examples/sample_data_ff/mlearn_data/Li/config.json
alignn/examples/sample_data_ff/mlearn_data/Li/config_dgl.json
alignn/examples/sample_data_ff/mlearn_data/Li/id_prop.json
alignn/examples/sample_data_ff/mlearn_data/Mo/config.json
alignn/examples/sample_data_ff/mlearn_data/Mo/config_dgl.json
alignn/examples/sample_data_ff/mlearn_data/Mo/id_prop.json
alignn/examples/sample_data_ff/mlearn_data/Ni/config.json
alignn/examples/sample_data_ff/mlearn_data/Ni/config_dgl.json
alignn/examples/sample_data_ff/mlearn_data/Ni/example.py
alignn/examples/sample_data_ff/mlearn_data/Ni/id_prop.json
alignn/examples/sample_data_ff/mlearn_data/Si/config.json
alignn/examples/sample_data_ff/mlearn_data/Si/config_dgl.json
alignn/examples/sample_data_ff/mlearn_data/Si/id_prop.json
alignn/examples/sample_data_ff/mlearn_data/all/config_example.json
alignn/examples/sample_data_ff/mlearn_data/all/config_example_dgl.json
alignn/examples/sample_data_ff/mlearn_data/all/id_prop.json
alignn/examples/sample_data_ff/mlearn_data/all/prepare_mlearn.py
alignn/examples/sample_data_ff_additional/CMD
alignn/examples/sample_data_ff_additional/config.json
alignn/examples/sample_data_ff_additional/DataDir/id_prop.json
alignn/examples/sample_data_ff_feats/config_example_atomwise.json
alignn/examples/sample_data_ff_feats/id_prop.json
alignn/examples/sample_data_ff_feats/id_prop_old.json
alignn/examples/sample_data_ff_feats/prep.py
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-10.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-107772.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-1372.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-14014.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-14873.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-15345.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-1996.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-21210.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-22556.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-28397.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-28565.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-28634.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-28704.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-42300.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-48166.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-50332.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-60702.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-63912.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-64003.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-64045.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-64240.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-64377.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-64584.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-64664.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-64719.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-64906.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-65062.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-65101.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-86097.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-86205.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-86436.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-86726.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-86968.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-89025.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-89265.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-90228.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-90532.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-90856.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-97378.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-97499.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-97570.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-97677.vasp
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alignn/examples/sample_data_multi_prop/POSCAR-JVASP-97915.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-97984.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-98167.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-98224.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-98225.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-98284.vasp
alignn/examples/sample_data_multi_prop/POSCAR-JVASP-98550.vasp
alignn/examples/sample_data_multi_prop/id_prop.csv
alignn/examples/sample_data_multi_prop/scripts/generate_sample_data_edos.py
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alignn/ff/__init__.py
alignn/ff/all_models_alignn.json
alignn/ff/all_models_alignn_atomwise.json
alignn/ff/calculators.py
alignn/ff/ff.py
alignn/ff/lammps_bridge.py
alignn/ff/unified_calculator.py
alignn/md/__init__.py
alignn/md/forces.py
alignn/md/integrators.py
alignn/md/relax.py
alignn/models/__init__.py
alignn/models/alignn.py
alignn/models/alignn_atomwise.py
alignn/models/alignn_atomwise_pure.py
alignn/models/alignn_atomwise_pure_smooth.py
alignn/models/ealignn_atomwise.py
alignn/models/model_zoo.py
alignn/models/utils.py
alignn/scripts/__init__.py
alignn/scripts/alignn_evac.py
alignn/scripts/all_train_cgcnn.py
alignn/scripts/bench_dgl_vs_pure.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/export_torchscript.py
alignn/scripts/final_model.py
alignn/scripts/graph_viz.py
alignn/scripts/make_test_split_cross_pred.py
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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
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alignn/scripts/train_cgcnn_repo.py
alignn/scripts/train_edos_pdos.py
alignn/scripts/train_megnet.py
alignn/scripts/torch/build_lammps_alignn.sh
alignn/scripts/torch/export_torchscript.py
alignn/scripts/torch/kappa_plotly.py
alignn/scripts/torch/lammps_bridge_torch.py
alignn/scripts/torch/md_demo_cu.py
alignn/scripts/torch/md_melt_quench.py
alignn/scripts/torch/md_test_bussi.py
alignn/scripts/torch/md_test_fire.py
alignn/scripts/torch/phonons_plotly.py
alignn/scripts/torch/scaling_test_cu.py
alignn/scripts/torch/si_melt_quench.in
alignn/scripts/torch/thermal_plotly.py
alignn/scripts/torch/validate_pair_alignn.py
alignn/scripts/torch/lammps_package/README.md
alignn/scripts/torch/lammps_package/cmake/Modules/Packages/ML-ALIGNN.cmake
alignn/scripts/torch/lammps_package/doc/src/pair_alignn.rst
alignn/scripts/torch/lammps_package/examples/PACKAGES/alignn/README
alignn/scripts/torch/lammps_package/examples/PACKAGES/alignn/in.alignn.si
alignn/scripts/torch/lammps_package/src/ML-ALIGNN/Install.sh
alignn/scripts/torch/lammps_package/src/ML-ALIGNN/README
alignn/scripts/torch/lammps_package/src/ML-ALIGNN/pair_alignn.cpp
alignn/scripts/torch/lammps_package/src/ML-ALIGNN/pair_alignn.h
alignn/scripts/torch/pair_alignn/CMakeLists-snippet.txt
alignn/scripts/torch/pair_alignn/pair_alignn.cpp
alignn/scripts/torch/pair_alignn/pair_alignn.h
alignn/scripts/torch/pair_alignn/si_native.in
alignn/tests/test_alignn_ff.py
alignn/tests/test_eprop.py
alignn/tests/test_force_reduction.py
alignn/tests/test_prop.py
alignn/tests/test_unified_calculator.py
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alignn/tex/alignn2.png
alignn/tex/alignn2.tex
alignn/tex/animation.gif
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alignn/tex/jalignn.PNG
alignn/tex/jv.PNG
alignn/tex/jv2.PNG
alignn/tex/jvclass.PNG
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docs/api.md
docs/contributing.md
docs/examples-colab.md
docs/index.md
docs/installation.md
docs/notes.md
docs/performance.md
docs/references.md
docs/requirements.txt
docs/pretrained/alignn-ff.md
docs/pretrained/index.md
docs/pretrained/property-predictor.md
docs/reference/config-reference.md
docs/training/classification.md
docs/training/dataset-format.md
docs/training/force-field.md
docs/training/multi-gpu.md
docs/training/multi-output-regression.md
docs/training/single-output-regression.md
docs/usage/ase-calculator.md
docs/usage/lammps-pair-style.md
docs/usage/md-integrators.md
docs/usage/melt-quench-tutorial.md
docs/usage/webapps.md