LICENSE
README.md
pyproject.toml
setup.cfg
setup.py
tests/test_init.py
tests/test_torch_dftd3_calculator.py
tests/test_torch_dftd3_calculator_batch.py
tests/test_torch_dftd3_calculator_benchmark.py
tests/test_torch_dftd3_calculator_zero_adjacency.py
torch_dftd/__init__.py
torch_dftd/_version.py
torch_dftd/dftd3_xc_params.py
torch_dftd/torch_dftd3_calculator.py
torch_dftd.egg-info/PKG-INFO
torch_dftd.egg-info/SOURCES.txt
torch_dftd.egg-info/dependency_links.txt
torch_dftd.egg-info/requires.txt
torch_dftd.egg-info/top_level.txt
torch_dftd/functions/__init__.py
torch_dftd/functions/dftd2.py
torch_dftd/functions/dftd3.py
torch_dftd/functions/distance.py
torch_dftd/functions/edge_extraction.py
torch_dftd/functions/smoothing.py
torch_dftd/functions/triplets.py
torch_dftd/functions/triplets_kernel.py
torch_dftd/nn/__init__.py
torch_dftd/nn/base_dftd_module.py
torch_dftd/nn/dftd2_module.py
torch_dftd/nn/dftd3_module.py
torch_dftd/nn/params/__init__.py
torch_dftd/nn/params/dftd2_params.py
torch_dftd/nn/params/dftd3_params.npz
torch_dftd/testing/__init__.py
torch_dftd/testing/damping.py