LICENSE.md
README.md
pyproject.toml
setup.py
bin/df2extxyz
bin/extxyz2df
bin/grace_collect
bin/grace_models
bin/grace_predict
bin/grace_preprocess
bin/grace_utils
bin/gracemaker
tensorpotential/__init__.py
tensorpotential/constants.py
tensorpotential/export.py
tensorpotential/loss.py
tensorpotential/metrics.py
tensorpotential/tensorpot.py
tensorpotential/tpmodel.py
tensorpotential/utils.py
tensorpotential.egg-info/PKG-INFO
tensorpotential.egg-info/SOURCES.txt
tensorpotential.egg-info/dependency_links.txt
tensorpotential.egg-info/requires.txt
tensorpotential.egg-info/top_level.txt
tensorpotential/calculator/__init__.py
tensorpotential/calculator/asecalculator.py
tensorpotential/calculator/foundation_models.py
tensorpotential/cli/__init__.py
tensorpotential/cli/data.py
tensorpotential/cli/gracemaker.py
tensorpotential/cli/prepare.py
tensorpotential/cli/train.py
tensorpotential/compat/__init__.py
tensorpotential/compat/pace/__init__.py
tensorpotential/compat/pace/_version.py
tensorpotential/compat/pace/constants.py
tensorpotential/compat/pace/fit.py
tensorpotential/compat/pace/fitmetrics.py
tensorpotential/compat/pace/tensorpot.py
tensorpotential/compat/pace/functions/__init__.py
tensorpotential/compat/pace/functions/radial_functions.py
tensorpotential/compat/pace/functions/spherical_harmonics.py
tensorpotential/compat/pace/potentials/__init__.py
tensorpotential/compat/pace/potentials/ace.py
tensorpotential/compat/pace/utils/__init__.py
tensorpotential/compat/pace/utils/neighborlist.py
tensorpotential/compat/pace/utils/symbols.py
tensorpotential/compat/pace/utils/tensorcalc.py
tensorpotential/compat/pace/utils/utilities.py
tensorpotential/data/__init__.py
tensorpotential/data/databuilder.py
tensorpotential/data/process_df.py
tensorpotential/data/symbols.py
tensorpotential/data/tpatoms.py
tensorpotential/data/weighting.py
tensorpotential/functions/__init__.py
tensorpotential/functions/couplings.py
tensorpotential/functions/nn.py
tensorpotential/functions/radial.py
tensorpotential/functions/spherical_harmonics.py
tensorpotential/instructions/__init__.py
tensorpotential/instructions/base.py
tensorpotential/instructions/compute.py
tensorpotential/instructions/output.py
tensorpotential/potentials/__init__.py
tensorpotential/potentials/presets.py
tensorpotential/resources/__init__.py
tensorpotential/resources/input_template.yaml
tests/test_calculator.py
tests/test_databuilder.py
tests/test_export.py
tests/test_instructions.py
tests/test_integration_test.py
tests/test_presets.py
tests/test_process_df.py
tests/test_tp_model.py