LICENSE
MANIFEST.in
README.md
pyproject.toml
requirements.txt
setup.py
assets/CatBench_Schematic.png
assets/CatBench_logo.png
assets/EOS_example.png
assets/bond_threshold_sensitivity.png
assets/disp_thrs_sensitivity.png
assets/mono_plot.png
assets/multi_plot.png
assets/surface_parity.png
catbench/__init__.py
catbench/config.py
catbench.egg-info/PKG-INFO
catbench.egg-info/SOURCES.txt
catbench.egg-info/dependency_links.txt
catbench.egg-info/requires.txt
catbench.egg-info/top_level.txt
catbench/adsorption/__init__.py
catbench/adsorption/analysis/__init__.py
catbench/adsorption/analysis/analysis.py
catbench/adsorption/calculation/__init__.py
catbench/adsorption/calculation/calculation.py
catbench/adsorption/data/__init__.py
catbench/adsorption/data/cathub.py
catbench/adsorption/data/vasp.py
catbench/adsorption/data/zenodo.py
catbench/dispersion/__init__.py
catbench/dispersion/config.py
catbench/dispersion/correction.py
catbench/dispersion/cuda/d3_calculator.py
catbench/dispersion/cuda/pair_e3gnn/comm_brick.cpp
catbench/dispersion/cuda/pair_e3gnn/comm_brick.h
catbench/dispersion/cuda/pair_e3gnn/pair_d3.cu
catbench/dispersion/cuda/pair_e3gnn/pair_d3.h
catbench/dispersion/cuda/pair_e3gnn/pair_d3_for_ase.cu
catbench/dispersion/cuda/pair_e3gnn/pair_d3_for_ase.h
catbench/dispersion/cuda/pair_e3gnn/pair_d3_pars.h
catbench/dispersion/cuda/pair_e3gnn/pair_e3gnn.cpp
catbench/dispersion/cuda/pair_e3gnn/pair_e3gnn.h
catbench/dispersion/cuda/pair_e3gnn/pair_e3gnn_parallel.cpp
catbench/dispersion/cuda/pair_e3gnn/pair_e3gnn_parallel.h
catbench/eos/__init__.py
catbench/eos/analysis/__init__.py
catbench/eos/analysis/analysis.py
catbench/eos/calculation/__init__.py
catbench/eos/calculation/calculation.py
catbench/eos/data/__init__.py
catbench/eos/data/vasp.py
catbench/relative/__init__.py
catbench/relative/analysis.py
catbench/relative/calculation.py
catbench/relative/bulk_formation/__init__.py
catbench/relative/bulk_formation/calculation/__init__.py
catbench/relative/bulk_formation/calculation/calculation.py
catbench/relative/bulk_formation/data/__init__.py
catbench/relative/bulk_formation/data/vasp.py
catbench/relative/custom/__init__.py
catbench/relative/custom/calculation/__init__.py
catbench/relative/custom/calculation/calculation.py
catbench/relative/custom/data/__init__.py
catbench/relative/custom/data/vasp.py
catbench/relative/surface_energy/__init__.py
catbench/relative/surface_energy/calculation/__init__.py
catbench/relative/surface_energy/calculation/calculation.py
catbench/relative/surface_energy/data/__init__.py
catbench/relative/surface_energy/data/cathub.py
catbench/relative/surface_energy/data/vasp.py
catbench/utils/__init__.py
catbench/utils/analysis_utils.py
catbench/utils/calculation_utils.py
catbench/utils/data_utils.py
catbench/utils/io_utils.py