├── .gitignore ├── LICENSE ├── README.md ├── glp ├── README.md ├── __init__.py ├── ase │ ├── __init__.py │ └── calculator.py ├── calculators │ ├── README.md │ ├── __init__.py │ ├── atom_pair.py │ ├── calculator.py │ ├── end_to_end.py │ ├── heat_flux_hardy.py │ ├── heat_flux_unfolded.py │ ├── supercell.py │ ├── utils.py │ ├── variations_atom_pair.py │ ├── variations_end_to_end.py │ └── variations_unfolded.py ├── dynamics │ ├── __init__.py │ ├── utils.py │ └── verlet.py ├── graph.py ├── instantiate.py ├── neighborlist.py ├── periodic.py ├── potentials │ ├── __init__.py │ ├── lj.py │ └── potential.py ├── system.py ├── unfold.py ├── utils.py └── vibes │ ├── __init__.py │ └── calculator.py ├── pyproject.toml └── tests ├── integration ├── mlff │ ├── geometry.in │ ├── input.yaml │ ├── run.py │ └── so3krates_SnSe │ │ ├── checkpoint_loss_1000000 │ │ ├── hyperparameters.json │ │ └── scales.json └── vibes │ ├── geometry.in │ ├── geometry.in.primitive │ ├── geometry.in.supercell │ ├── md.in │ └── run.sh └── unit ├── assets └── snse │ ├── geometry.in.primitive │ ├── model_m1 │ ├── checkpoint_E_584160 │ ├── checkpoint_F_599760 │ ├── checkpoint_loss_598560 │ ├── hyperparameters.json │ ├── scales.json │ └── splits.json │ └── model_m2 │ ├── checkpoint_E_597120 │ ├── checkpoint_F_596880 │ ├── checkpoint_loss_599040 │ ├── hyperparameters.json │ ├── scales.json │ └── splits.json ├── test_ase.py ├── test_dynamics.py ├── test_lj.py ├── test_mlff.py ├── test_neighborlist.py ├── test_periodic.py ├── test_supercell.py └── test_unfolding.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/README.md -------------------------------------------------------------------------------- /glp/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/README.md -------------------------------------------------------------------------------- /glp/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/__init__.py -------------------------------------------------------------------------------- /glp/ase/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/ase/__init__.py -------------------------------------------------------------------------------- /glp/ase/calculator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/ase/calculator.py -------------------------------------------------------------------------------- /glp/calculators/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/README.md -------------------------------------------------------------------------------- /glp/calculators/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /glp/calculators/atom_pair.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/atom_pair.py -------------------------------------------------------------------------------- /glp/calculators/calculator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/calculator.py -------------------------------------------------------------------------------- /glp/calculators/end_to_end.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/end_to_end.py -------------------------------------------------------------------------------- /glp/calculators/heat_flux_hardy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/heat_flux_hardy.py -------------------------------------------------------------------------------- /glp/calculators/heat_flux_unfolded.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/heat_flux_unfolded.py -------------------------------------------------------------------------------- /glp/calculators/supercell.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/supercell.py -------------------------------------------------------------------------------- /glp/calculators/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/utils.py -------------------------------------------------------------------------------- /glp/calculators/variations_atom_pair.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/variations_atom_pair.py -------------------------------------------------------------------------------- /glp/calculators/variations_end_to_end.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/variations_end_to_end.py -------------------------------------------------------------------------------- /glp/calculators/variations_unfolded.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/calculators/variations_unfolded.py -------------------------------------------------------------------------------- /glp/dynamics/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/dynamics/__init__.py -------------------------------------------------------------------------------- /glp/dynamics/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/dynamics/utils.py -------------------------------------------------------------------------------- /glp/dynamics/verlet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/dynamics/verlet.py -------------------------------------------------------------------------------- /glp/graph.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/graph.py -------------------------------------------------------------------------------- /glp/instantiate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/instantiate.py -------------------------------------------------------------------------------- /glp/neighborlist.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/neighborlist.py -------------------------------------------------------------------------------- /glp/periodic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/periodic.py -------------------------------------------------------------------------------- /glp/potentials/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/potentials/__init__.py -------------------------------------------------------------------------------- /glp/potentials/lj.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/potentials/lj.py -------------------------------------------------------------------------------- /glp/potentials/potential.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/potentials/potential.py -------------------------------------------------------------------------------- /glp/system.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/system.py -------------------------------------------------------------------------------- /glp/unfold.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/unfold.py -------------------------------------------------------------------------------- /glp/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/utils.py -------------------------------------------------------------------------------- /glp/vibes/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/vibes/__init__.py -------------------------------------------------------------------------------- /glp/vibes/calculator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/glp/vibes/calculator.py -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/pyproject.toml -------------------------------------------------------------------------------- /tests/integration/mlff/geometry.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/mlff/geometry.in -------------------------------------------------------------------------------- /tests/integration/mlff/input.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/mlff/input.yaml -------------------------------------------------------------------------------- /tests/integration/mlff/run.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/mlff/run.py -------------------------------------------------------------------------------- /tests/integration/mlff/so3krates_SnSe/checkpoint_loss_1000000: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/mlff/so3krates_SnSe/checkpoint_loss_1000000 -------------------------------------------------------------------------------- /tests/integration/mlff/so3krates_SnSe/hyperparameters.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/mlff/so3krates_SnSe/hyperparameters.json -------------------------------------------------------------------------------- /tests/integration/mlff/so3krates_SnSe/scales.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/mlff/so3krates_SnSe/scales.json -------------------------------------------------------------------------------- /tests/integration/vibes/geometry.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/vibes/geometry.in -------------------------------------------------------------------------------- /tests/integration/vibes/geometry.in.primitive: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/vibes/geometry.in.primitive -------------------------------------------------------------------------------- /tests/integration/vibes/geometry.in.supercell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/vibes/geometry.in.supercell -------------------------------------------------------------------------------- /tests/integration/vibes/md.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/vibes/md.in -------------------------------------------------------------------------------- /tests/integration/vibes/run.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/integration/vibes/run.sh -------------------------------------------------------------------------------- /tests/unit/assets/snse/geometry.in.primitive: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/geometry.in.primitive -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m1/checkpoint_E_584160: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m1/checkpoint_E_584160 -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m1/checkpoint_F_599760: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m1/checkpoint_F_599760 -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m1/checkpoint_loss_598560: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m1/checkpoint_loss_598560 -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m1/hyperparameters.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m1/hyperparameters.json -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m1/scales.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m1/scales.json -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m1/splits.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m1/splits.json -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m2/checkpoint_E_597120: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m2/checkpoint_E_597120 -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m2/checkpoint_F_596880: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m2/checkpoint_F_596880 -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m2/checkpoint_loss_599040: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m2/checkpoint_loss_599040 -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m2/hyperparameters.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m2/hyperparameters.json -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m2/scales.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m2/scales.json -------------------------------------------------------------------------------- /tests/unit/assets/snse/model_m2/splits.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/assets/snse/model_m2/splits.json -------------------------------------------------------------------------------- /tests/unit/test_ase.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/test_ase.py -------------------------------------------------------------------------------- /tests/unit/test_dynamics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/test_dynamics.py -------------------------------------------------------------------------------- /tests/unit/test_lj.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/test_lj.py -------------------------------------------------------------------------------- /tests/unit/test_mlff.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/test_mlff.py -------------------------------------------------------------------------------- /tests/unit/test_neighborlist.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/test_neighborlist.py -------------------------------------------------------------------------------- /tests/unit/test_periodic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/test_periodic.py -------------------------------------------------------------------------------- /tests/unit/test_supercell.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/test_supercell.py -------------------------------------------------------------------------------- /tests/unit/test_unfolding.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sirmarcel/glp/HEAD/tests/unit/test_unfolding.py --------------------------------------------------------------------------------