├── .gitignore ├── .gitmodules ├── Dockerfile ├── LICENSE ├── README.md ├── asset └── radar_charts.png ├── codebases └── patches │ ├── auto-FOX-custom.patch │ └── ocp-scn-custom.patch ├── configs ├── evaluate │ ├── distribution_funcs.yml │ ├── eos.yml │ └── pec.yml ├── simulate │ └── md_sim_config.yml ├── train │ ├── HfO │ │ ├── Allegro.yml │ │ ├── BPNN.yml │ │ ├── DimeNet++.yml │ │ ├── GemNet-T.yml │ │ ├── GemNet-dT.yml │ │ ├── MACE.yml │ │ ├── NequIP.yml │ │ ├── SCN.yml │ │ ├── SchNet.yml │ │ ├── auxiliary │ │ │ ├── GemNet-T_scale_factors.json │ │ │ └── GemNet-dT_scale_factors.json │ │ ├── base.yml │ │ └── base_rmax6_maxneighbor50.yml │ └── SiN │ │ ├── Allegro.yml │ │ ├── BPNN.yml │ │ ├── DimeNet++.yml │ │ ├── GemNet-T.yml │ │ ├── GemNet-dT.yml │ │ ├── MACE.yml │ │ ├── NequIP.yml │ │ ├── SCN.yml │ │ ├── SchNet.yml │ │ ├── auxiliary │ │ ├── GemNet-T_scale_factors.json │ │ └── GemNet-dT_scale_factors.json │ │ ├── base.yml │ │ └── base_rmax6_maxneighbor50.yml └── train_with_stress │ ├── Allegro.yml │ └── NequIP.yml ├── datasets ├── HfO_eval │ ├── dfs │ │ ├── cubic1_1200K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── cubic1_1800K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── cubic2_1200K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── hexagonal1_1200K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── hexagonal2_1200K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── monoclinic_1200K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── monoclinic_1800K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── orthorhombic1_1200K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── orthorhombic1_1800K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── orthorhombic2_1200K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── orthorhombic2_1800K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── tetragonal_1200K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ └── tetragonal_1800K │ │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ │ ├── POSCAR │ │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ ├── eos │ │ ├── Fd3m_88atoms │ │ │ ├── POSCAR │ │ │ ├── energy_volume.dat │ │ │ └── eos_res_birchmurnaghan.txt │ │ ├── Fm3m_96atoms │ │ │ ├── POSCAR │ │ │ ├── energy_volume.dat │ │ │ └── eos_res_birchmurnaghan.txt │ │ ├── P21c_96atoms │ │ │ ├── POSCAR │ │ │ ├── energy_volume.dat │ │ │ └── eos_res_birchmurnaghan.txt │ │ ├── P42nmc_96atoms │ │ │ ├── POSCAR │ │ │ ├── energy_volume.dat │ │ │ └── eos_res_birchmurnaghan.txt │ │ ├── Pbca_96atoms │ │ │ ├── POSCAR │ │ │ ├── energy_volume.dat │ │ │ └── eos_res_birchmurnaghan.txt │ │ └── Pnma_96atoms │ │ │ ├── POSCAR │ │ │ ├── energy_volume.dat │ │ │ └── eos_res_birchmurnaghan.txt │ └── pec │ │ ├── HfHf │ │ ├── POSCAR │ │ └── energy_distance.dat │ │ ├── HfO │ │ ├── POSCAR │ │ └── energy_distance.dat │ │ ├── HfO2 │ │ ├── POSCAR_0.986 │ │ ├── POSCAR_1.086 │ │ ├── POSCAR_1.186 │ │ ├── POSCAR_1.286 │ │ ├── POSCAR_1.386 │ │ ├── POSCAR_1.486 │ │ ├── POSCAR_1.586 │ │ ├── POSCAR_1.686 │ │ ├── POSCAR_1.786 │ │ ├── POSCAR_1.886 │ │ ├── POSCAR_1.986 │ │ ├── POSCAR_2.086 │ │ ├── POSCAR_2.186 │ │ ├── POSCAR_2.286 │ │ ├── POSCAR_2.386 │ │ ├── POSCAR_2.486 │ │ ├── POSCAR_2.586 │ │ ├── POSCAR_2.686 │ │ ├── POSCAR_2.786 │ │ ├── POSCAR_2.886 │ │ ├── POSCAR_2.986 │ │ ├── POSCAR_3.086 │ │ ├── POSCAR_3.186 │ │ ├── POSCAR_3.286 │ │ ├── POSCAR_3.386 │ │ ├── POSCAR_3.486 │ │ ├── POSCAR_3.586 │ │ ├── POSCAR_3.686 │ │ ├── POSCAR_3.786 │ │ ├── POSCAR_3.886 │ │ ├── POSCAR_3.986 │ │ ├── POSCAR_4.086 │ │ ├── POSCAR_4.186 │ │ ├── POSCAR_4.286 │ │ ├── POSCAR_4.386 │ │ ├── POSCAR_4.486 │ │ ├── POSCAR_4.586 │ │ ├── POSCAR_4.686 │ │ ├── POSCAR_4.786 │ │ ├── POSCAR_4.886 │ │ ├── POSCAR_4.986 │ │ ├── POSCAR_5.086 │ │ ├── POSCAR_5.186 │ │ ├── POSCAR_5.286 │ │ ├── POSCAR_5.386 │ │ ├── POSCAR_5.486 │ │ ├── POSCAR_5.586 │ │ ├── POSCAR_5.686 │ │ ├── POSCAR_5.786 │ │ ├── POSCAR_5.886 │ │ ├── POSCAR_5.986 │ │ ├── POSCAR_6.086 │ │ ├── POSCAR_6.186 │ │ ├── POSCAR_6.286 │ │ ├── POSCAR_6.386 │ │ ├── POSCAR_6.486 │ │ ├── POSCAR_6.586 │ │ ├── POSCAR_6.686 │ │ ├── POSCAR_6.786 │ │ └── energy_distance.dat │ │ ├── HfO3 │ │ ├── POSCAR_0 │ │ ├── POSCAR_10 │ │ ├── POSCAR_100 │ │ ├── POSCAR_105 │ │ ├── POSCAR_110 │ │ ├── POSCAR_115 │ │ ├── POSCAR_120 │ │ ├── POSCAR_125 │ │ ├── POSCAR_130 │ │ ├── POSCAR_135 │ │ ├── POSCAR_140 │ │ ├── POSCAR_15 │ │ ├── POSCAR_20 │ │ ├── POSCAR_25 │ │ ├── POSCAR_30 │ │ ├── POSCAR_35 │ │ ├── POSCAR_40 │ │ ├── POSCAR_45 │ │ ├── POSCAR_5 │ │ ├── POSCAR_50 │ │ ├── POSCAR_55 │ │ ├── POSCAR_60 │ │ ├── POSCAR_65 │ │ ├── POSCAR_70 │ │ ├── POSCAR_75 │ │ ├── POSCAR_80 │ │ ├── POSCAR_85 │ │ ├── POSCAR_90 │ │ ├── POSCAR_95 │ │ └── energy_angle.dat │ │ ├── HfO4 │ │ ├── POSCAR_0 │ │ ├── POSCAR_10 │ │ ├── POSCAR_100 │ │ ├── POSCAR_105 │ │ ├── POSCAR_110 │ │ ├── POSCAR_115 │ │ ├── POSCAR_120 │ │ ├── POSCAR_125 │ │ ├── POSCAR_130 │ │ ├── POSCAR_135 │ │ ├── POSCAR_140 │ │ ├── POSCAR_145 │ │ ├── POSCAR_15 │ │ ├── POSCAR_150 │ │ ├── POSCAR_155 │ │ ├── POSCAR_160 │ │ ├── POSCAR_165 │ │ ├── POSCAR_170 │ │ ├── POSCAR_175 │ │ ├── POSCAR_180 │ │ ├── POSCAR_20 │ │ ├── POSCAR_25 │ │ ├── POSCAR_30 │ │ ├── POSCAR_35 │ │ ├── POSCAR_40 │ │ ├── POSCAR_45 │ │ ├── POSCAR_5 │ │ ├── POSCAR_50 │ │ ├── POSCAR_55 │ │ ├── POSCAR_60 │ │ ├── POSCAR_65 │ │ ├── POSCAR_70 │ │ ├── POSCAR_75 │ │ ├── POSCAR_80 │ │ ├── POSCAR_85 │ │ ├── POSCAR_90 │ │ ├── POSCAR_95 │ │ └── energy_angle.dat │ │ └── OO │ │ ├── POSCAR │ │ └── energy_distance.dat └── SiN_eval │ ├── dfs │ ├── amorphous_1200K │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── POSCAR │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ ├── cubic1_1200K │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── POSCAR │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ ├── cubic2_1200K │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── POSCAR │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ └── triclinic_1200K │ │ ├── ADF_AIMD_3ps_to_6ps_every_0.06ps.csv │ │ ├── POSCAR │ │ └── RDF_AIMD_3ps_to_6ps_every_0.06ps.csv │ ├── eos │ ├── Fd3m_14atoms │ │ ├── POSCAR │ │ ├── energy_volume.dat │ │ └── eos_res_birchmurnaghan.txt │ ├── Fd3m_56atoms │ │ ├── POSCAR │ │ ├── energy_volume.dat │ │ └── eos_res_birchmurnaghan.txt │ ├── P1_14atoms │ │ ├── POSCAR │ │ ├── energy_volume.dat │ │ └── eos_res_birchmurnaghan.txt │ ├── P1_28atoms │ │ ├── POSCAR │ │ ├── energy_volume.dat │ │ └── eos_res_birchmurnaghan.txt │ └── P31c_28atoms │ │ ├── POSCAR │ │ ├── energy_volume.dat │ │ └── eos_res_birchmurnaghan.txt │ └── pec │ ├── NN │ ├── POSCAR │ └── energy_distance.dat │ ├── Si3N │ ├── POSCAR_2.0 │ ├── POSCAR_2.1 │ ├── POSCAR_2.2 │ ├── POSCAR_2.3 │ ├── POSCAR_2.4 │ ├── POSCAR_2.5 │ ├── POSCAR_2.6 │ ├── POSCAR_2.7 │ ├── POSCAR_2.8 │ ├── POSCAR_2.9 │ ├── POSCAR_3.0 │ ├── POSCAR_3.1 │ ├── POSCAR_3.2 │ ├── POSCAR_3.3 │ ├── POSCAR_3.4 │ ├── POSCAR_3.5 │ ├── POSCAR_3.6 │ ├── POSCAR_3.7 │ ├── POSCAR_3.8 │ ├── POSCAR_3.9 │ ├── POSCAR_4.0 │ ├── POSCAR_4.1 │ ├── POSCAR_4.2 │ ├── POSCAR_4.3 │ ├── POSCAR_4.4 │ ├── POSCAR_4.5 │ ├── POSCAR_4.6 │ ├── POSCAR_4.7 │ ├── POSCAR_4.8 │ ├── POSCAR_4.9 │ ├── POSCAR_5.0 │ ├── POSCAR_5.1 │ ├── POSCAR_5.2 │ ├── POSCAR_5.3 │ ├── POSCAR_5.4 │ ├── POSCAR_5.5 │ ├── POSCAR_5.6 │ ├── POSCAR_5.7 │ ├── POSCAR_5.8 │ ├── POSCAR_5.9 │ ├── POSCAR_6.0 │ └── energy_distance.dat │ ├── SiN │ ├── POSCAR │ └── energy_distance.dat │ ├── SiN4 │ ├── POSCAR │ ├── POSCAR_2.0 │ ├── POSCAR_2.1 │ ├── POSCAR_2.2 │ ├── POSCAR_2.3 │ ├── POSCAR_2.4 │ ├── POSCAR_2.5 │ ├── POSCAR_2.6 │ ├── POSCAR_2.7 │ ├── POSCAR_2.8 │ ├── POSCAR_2.9 │ ├── POSCAR_3.0 │ ├── POSCAR_3.1 │ ├── POSCAR_3.2 │ ├── POSCAR_3.3 │ ├── POSCAR_3.4 │ ├── POSCAR_3.5 │ ├── POSCAR_3.6 │ ├── POSCAR_3.7 │ ├── POSCAR_3.8 │ ├── POSCAR_3.9 │ ├── POSCAR_4.0 │ ├── POSCAR_4.1 │ ├── POSCAR_4.2 │ ├── POSCAR_4.3 │ ├── POSCAR_4.4 │ ├── POSCAR_4.5 │ ├── POSCAR_4.6 │ ├── POSCAR_4.7 │ ├── POSCAR_4.8 │ ├── POSCAR_4.9 │ ├── POSCAR_5.0 │ ├── POSCAR_5.1 │ ├── POSCAR_5.2 │ ├── POSCAR_5.3 │ ├── POSCAR_5.4 │ ├── POSCAR_5.5 │ ├── POSCAR_5.6 │ ├── POSCAR_5.7 │ ├── POSCAR_5.8 │ ├── POSCAR_5.9 │ ├── POSCAR_6.0 │ └── energy_distance.dat │ └── SiSi │ ├── POSCAR │ └── energy_distance.dat ├── main.py ├── scripts ├── convert_btw_force_stress │ ├── README.md │ ├── convert_force_to_stress.py │ └── convert_stress_to_force.py ├── deploy_model_for_LAMMPS │ ├── README.md │ └── deploy.py ├── evaluate │ ├── README.md │ ├── run_evaluate_dfs_HfO.sh │ ├── run_evaluate_dfs_SiN.sh │ ├── run_evaluate_ef.sh │ ├── run_evaluate_eos_HfO.sh │ ├── run_evaluate_eos_SiN.sh │ ├── run_evaluate_pec_HfO.sh │ └── run_evaluate_pec_SiN.sh ├── fit_model_scale_factors │ ├── README.md │ └── run_fit_scale.sh ├── preprocess_data │ ├── README.md │ ├── data_flags.py │ ├── preprocess.py │ ├── run_preprocess_data.sh │ └── utils.py ├── simulate │ ├── README.md │ ├── run_md_sim_HfO.sh │ └── run_md_sim_SiN.sh ├── train │ ├── README.md │ ├── run_train.sh │ └── run_train_parallel.sh └── validate │ ├── README.md │ └── run_validate.sh └── src ├── common ├── collaters │ ├── parallel_collater.py │ ├── parallel_collater_mace.py │ └── parallel_collater_nequip.py ├── config.py ├── distutils.py ├── flags.py ├── logger.py ├── registry.py └── utils.py ├── datasets └── lmdb_dataset_sait.py ├── md_evaluate ├── base_evaluator.py ├── calculator.py ├── dfs_evaluator.py ├── energy_force_evaluator.py ├── eos_evaluator.py ├── pec_evaluator.py ├── simulator.py └── utils.py ├── models ├── allegro │ ├── allegro.py │ └── allegro_energy_model.py ├── bpnn │ └── bpnn.py ├── mace │ ├── mace.py │ └── utils.py └── nequip │ ├── energy_model.py │ ├── nequip.py │ ├── rescale.py │ └── utils.py ├── modules ├── loss.py ├── metric_evaluator.py ├── normalizer.py └── scheduler.py ├── preprocessing └── atoms_to_graphs.py ├── tasks ├── evaluate.py ├── fit_scale.py ├── run_md.py ├── train.py └── validate.py └── trainers ├── base_trainer.py ├── forces_trainer.py ├── forces_trainer_mace.py └── forces_trainer_nequip.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SAITPublic/MLFF-Framework/HEAD/.gitignore -------------------------------------------------------------------------------- /.gitmodules: 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