.gitignore
.pre-commit-config.yaml
.python-version
CLAUDE.md
LICENSE
README.md
changes.md
citation.cff
pyproject.toml
tasks.py
uv.lock
.github/workflows/lint.yml
.github/workflows/release.yml
.github/workflows/test-fp-loaders.yml
.github/workflows/test-nbs.yml
.github/workflows/test.yml
.github/workflows/update-docs.yml
dev_scripts/Generate Element Refs.ipynb
dev_scripts/Generate Form E Benchmark.ipynb
dev_scripts/make_elasticity.py
docs/CNAME
docs/Gemfile
docs/Gemfile.lock
docs/_config.yml
docs/changes.md
docs/dev.md
docs/apidoc/conf.py
docs/assets/doctools.js
docs/assets/documentation_options.js
docs/assets/favicon.png
docs/assets/file.png
docs/assets/language_data.js
docs/assets/matcalc.png
docs/assets/metadata.yml
docs/assets/minus.png
docs/assets/plus.png
docs/assets/pygments.css
docs/assets/searchtools.js
docs/assets/sphinx_highlight.js
docs/assets/css/Roboto-Slab-Bold.woff
docs/assets/css/Roboto-Slab-Bold.woff2
docs/assets/css/Roboto-Slab-Regular.woff
docs/assets/css/Roboto-Slab-Regular.woff2
docs/assets/css/badge_only.css
docs/assets/css/fontawesome-webfont.eot
docs/assets/css/fontawesome-webfont.svg
docs/assets/css/fontawesome-webfont.ttf
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docs/assets/css/fontawesome-webfont.woff2
docs/assets/css/just-the-docs-dark.scss
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docs/assets/css/just-the-docs-head-nav.css
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docs/assets/css/lato-normal.woff
docs/assets/css/lato-normal.woff2
docs/assets/css/theme.css
docs/assets/js/badge_only.js
docs/assets/js/html5shiv-printshiv.min.js
docs/assets/js/html5shiv.min.js
docs/assets/js/just-the-docs.js
docs/assets/js/theme.js
docs/assets/js/zzzz-search-data.json
docs/assets/js/vendor/lunr.min.js
examples/Calculating Adsorption Energies.ipynb
examples/Calculating MLIP properties.ipynb
examples/NEB Calculations with MLIPs.ipynb
examples/Running Softening Benchmark.ipynb
examples/Running the MatCalc-Benchmark.ipynb
src/matcalc/__init__.py
src/matcalc/_adsorption.py
src/matcalc/_base.py
src/matcalc/_cli.py
src/matcalc/_defect.py
src/matcalc/_diffusion.py
src/matcalc/_elasticity.py
src/matcalc/_eos.py
src/matcalc/_gb.py
src/matcalc/_interface.py
src/matcalc/_lammps.py
src/matcalc/_md.py
src/matcalc/_neb.py
src/matcalc/_order.py
src/matcalc/_phonon.py
src/matcalc/_phonon3.py
src/matcalc/_qha.py
src/matcalc/_relaxation.py
src/matcalc/_stability.py
src/matcalc/_surface.py
src/matcalc/benchmark.py
src/matcalc/config.py
src/matcalc/py.typed
src/matcalc/units.py
src/matcalc/utils.py
src/matcalc.egg-info/PKG-INFO
src/matcalc.egg-info/SOURCES.txt
src/matcalc.egg-info/dependency_links.txt
src/matcalc.egg-info/entry_points.txt
src/matcalc.egg-info/requires.txt
src/matcalc.egg-info/scm_file_list.json
src/matcalc.egg-info/scm_version.json
src/matcalc.egg-info/top_level.txt
src/matcalc/backend/__init__.py
src/matcalc/backend/_ase.py
src/matcalc/backend/_base.py
src/matcalc/backend/_lammps.py
src/matcalc/elemental_refs/MP-PBE-Element-Refs.json.gz
src/matcalc/elemental_refs/MatPES-PBE-Element-Refs.json.gz
src/matcalc/elemental_refs/MatPES-r2SCAN-Element-Refs.json.gz
src/matcalc/lammps_templates/md.template
tests/conftest.py
tests/test_adsorption.py
tests/test_backend.py
tests/test_backend_ase.py
tests/test_base.py
tests/test_benchmark.py
tests/test_chain.py
tests/test_cli.py
tests/test_defect.py
tests/test_diffusion.py
tests/test_elasticity.py
tests/test_eos.py
tests/test_gb.py
tests/test_interface.py
tests/test_lammps.py
tests/test_md.py
tests/test_neb.py
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tests/test_phonon3.py
tests/test_qha.py
tests/test_relaxation.py
tests/test_stability.py
tests/test_surface.py
tests/test_utils.py
tests/pes/ACE-Cu-2021.5.15-PES/Cu-III.yaml
tests/pes/ACE-Cu-2021.5.15-PES/README.md
tests/pes/DPA3-LAM-2025.3.14-PES/2025-03-14-dpa3-mptrj.pth
tests/pes/DPA3-LAM-2025.3.14-PES/2025-03-14-dpa3-openlam.pth
tests/pes/GAP-NiMo-2020.3-PES/Mo.soapparam
tests/pes/GAP-NiMo-2020.3-PES/Ni.soapparam
tests/pes/GAP-NiMo-2020.3-PES/README.md
tests/pes/GAP-NiMo-2020.3-PES/gap.xml
tests/pes/MTP-Cu-2020.1-PES/README.md
tests/pes/MTP-Cu-2020.1-PES/fitted.mtp
tests/pes/NNP-Cu-2020.1-PES/README.md
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tests/pes/NNP-Cu-2020.1-PES/weights.029.data
tests/pes/NequIP-am-Al2O3-2023.9-PES/README.md
tests/pes/NequIP-am-Al2O3-2023.9-PES/default.pth
tests/pes/SNAP-Cu-2020.1-PES/README.md
tests/pes/SNAP-Cu-2020.1-PES/SNAPotential.snapcoeff
tests/pes/SNAP-Cu-2020.1-PES/SNAPotential.snapparam
tests/pes/qSNAP-Cu-2020.1-PES/README.md
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tests/pes/qSNAP-Cu-2020.1-PES/SNAPotential.snapparam