├── .gitattributes ├── .github └── workflows │ └── docs.yml ├── .gitignore ├── .pre-commit-config.yaml ├── ADVANCED_USAGE.md ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── docs ├── Makefile ├── _templates │ ├── custom-class-template.rst │ └── custom-module-template.rst ├── advanced │ └── prune&partition.md ├── api.md ├── backbones │ ├── eqv2.md │ ├── jmp.md │ ├── m3gnet.md │ ├── mace.md │ ├── mattersim.md │ ├── nequip&allegro.md │ ├── orb.md │ └── uma.md ├── conf.py ├── contributing.md ├── guides │ ├── datasets.md │ ├── fine-tuning.md │ ├── lightning.md │ ├── model_usage.md │ ├── normalization.md │ ├── recipes.md │ └── training_config.md ├── index.md ├── installation.md ├── introduction.md ├── license.md ├── motivation.md ├── requirements-torch.txt └── requirements.txt ├── examples ├── finetune-test │ ├── allegro_test.py │ ├── data │ │ ├── Li_electrode_finetune.xyz │ │ ├── Li_electrode_test.xyz │ │ └── Li_electrode_val.xyz │ ├── nequip_test.py │ └── uma_test.py ├── matbench │ ├── matbenchmark-foldx.py │ ├── results.md │ └── screening.py ├── prune_and_partition │ ├── Li3PO4 │ │ ├── finetune_Li3PO4.sh │ │ ├── md.py │ │ └── train.py │ ├── PtTiO2 │ │ ├── finetune_PtTiO.sh │ │ ├── md.py │ │ └── train.py │ ├── README.md │ └── SiOx │ │ ├── finetune_SiOx.sh │ │ ├── md.py │ │ └── train.py └── water-thermodynamics │ ├── README.md │ ├── data │ ├── H2O.xyz │ ├── train_30_water_1000_eVAng.xyz │ ├── train_water_1000_eVAng.xyz │ ├── val_water_1000_eVAng.xyz │ ├── water_1000_eVAng-energy_reference.json │ └── water_1000_eVAng.xyz │ ├── draw_rdf_plots.py │ ├── energy_reference.py │ ├── md.py │ ├── rdf_analysis.py │ └── water-finetune.py ├── log.txt ├── notebooks ├── data │ └── Perovskite.xyz ├── eqv2-omat.ipynb ├── jmp-omat-autosplit.ipynb ├── jmp-omat.ipynb ├── mace-efs.ipynb ├── mattersim-waterthermo.ipynb └── orb-omat.ipynb ├── pyproject.toml ├── requirements.txt ├── setup.py └── src └── mattertune ├── .nshconfig.generated.json ├── __init__.py ├── backbones ├── __init__.py ├── eqV2 │ ├── __init__.py │ └── model.py ├── jmp │ ├── __init__.py │ ├── model.py │ └── util.py ├── m3gnet │ ├── __init__.py │ └── model.py ├── mace_foundation │ ├── __init__.py │ └── model.py ├── mattersim │ ├── __init__.py │ └── model.py ├── nequip_foundation │ ├── __init__.py │ ├── nequip_model.py │ └── util.py ├── orb │ ├── __init__.py │ └── model.py ├── uma │ ├── __init__.py │ └── model.py └── util.py ├── callbacks ├── early_stopping.py ├── ema.py ├── model_checkpoint.py └── multi_gpu_writer.py ├── configs ├── .gitattributes ├── __init__.py ├── backbones │ ├── __init__.py │ ├── eqV2 │ │ ├── __init__.py │ │ └── model │ │ │ └── __init__.py │ ├── jmp │ │ ├── __init__.py │ │ └── model │ │ │ └── __init__.py │ ├── m3gnet │ │ ├── __init__.py │ │ └── model │ │ │ └── __init__.py │ ├── mace_foundation │ │ ├── __init__.py │ │ └── model │ │ │ └── __init__.py │ ├── mattersim │ │ ├── __init__.py │ │ └── model │ │ │ └── __init__.py │ ├── nequip_foundation │ │ ├── __init__.py │ │ └── nequip_model │ │ │ └── __init__.py │ ├── orb │ │ ├── __init__.py │ │ └── model │ │ │ └── __init__.py │ └── uma │ │ ├── __init__.py │ │ └── model │ │ └── __init__.py ├── callbacks │ ├── __init__.py │ ├── early_stopping │ │ └── __init__.py │ ├── ema │ │ └── __init__.py │ └── model_checkpoint │ │ └── __init__.py ├── data │ ├── __init__.py │ ├── atoms_list │ │ └── __init__.py │ ├── base │ │ └── __init__.py │ ├── datamodule │ │ └── __init__.py │ ├── db │ │ └── __init__.py │ ├── json_data │ │ └── __init__.py │ ├── matbench │ │ └── __init__.py │ ├── mp │ │ └── __init__.py │ ├── mptraj │ │ └── __init__.py │ ├── omat24 │ │ └── __init__.py │ └── xyz │ │ └── __init__.py ├── finetune │ ├── __init__.py │ ├── base │ │ └── __init__.py │ ├── loss │ │ └── __init__.py │ ├── lr_scheduler │ │ └── __init__.py │ ├── optimizer │ │ └── __init__.py │ └── properties │ │ └── __init__.py ├── loggers │ └── __init__.py ├── main │ └── __init__.py ├── normalization │ └── __init__.py ├── recipes │ ├── __init__.py │ ├── base │ │ └── __init__.py │ ├── ema │ │ └── __init__.py │ ├── lora │ │ └── __init__.py │ └── noop │ │ └── __init__.py ├── registry │ └── __init__.py └── wrappers │ ├── __init__.py │ ├── ase_calculator │ └── __init__.py │ ├── property_predictor │ └── __init__.py │ └── utils │ ├── __init__.py │ └── multi_gpu_inference │ └── __init__.py ├── data ├── __init__.py ├── atoms_list.py ├── base.py ├── datamodule.py ├── db.py ├── json_data.py ├── matbench.py ├── mp.py ├── mptraj.py ├── omat24.py ├── util │ └── split_dataset.py └── xyz.py ├── finetune ├── __init__.py ├── base.py ├── callbacks │ └── freeze_backbone.py ├── data_util.py ├── loader.py ├── loss.py ├── lr_scheduler.py ├── metrics.py ├── optimizer.py └── properties.py ├── loggers.py ├── main.py ├── normalization.py ├── recipes ├── __init__.py ├── base.py ├── ema.py ├── lora.py └── noop.py ├── registry.py ├── util.py └── wrappers ├── __init__.py ├── ase_calculator.py ├── property_predictor.py └── utils ├── graph_partition.c ├── 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