LICENSE
MANIFEST.in
README.md
pyproject.toml
src/care/__init__.py
src/care/constants.py
src/care/logo.txt
src/care/adsorption/__init__.py
src/care/adsorption/dockonsurf/__init__.py
src/care/adsorption/dockonsurf/dockonsurf.py
src/care/adsorption/dockonsurf/setup.py
src/care/adsorption/dockonsurf/src/__init__.py
src/care/adsorption/dockonsurf/src/dockonsurf/ASANN.py
src/care/adsorption/dockonsurf/src/dockonsurf/__init__.py
src/care/adsorption/dockonsurf/src/dockonsurf/dos_input.py
src/care/adsorption/dockonsurf/src/dockonsurf/formats.py
src/care/adsorption/dockonsurf/src/dockonsurf/internal_rotate.py
src/care/adsorption/dockonsurf/src/dockonsurf/screening.py
src/care/adsorption/dockonsurf/src/dockonsurf/utilities.py
src/care/crn/__init__.py
src/care/crn/elementary_reaction.py
src/care/crn/filters.py
src/care/crn/graph.py
src/care/crn/intermediate.py
src/care/crn/network_reduction.py
src/care/crn/reaction_network.py
src/care/crn/surface.py
src/care/crn/visualize.py
src/care/crn/templates/__init__.py
src/care/crn/templates/adsorption.py
src/care/crn/templates/chemspace.py
src/care/crn/templates/dissociation.py
src/care/crn/templates/eley_rideal.py
src/care/crn/templates/pcet.py
src/care/crn/templates/rearrengement.py
src/care/crn/utils/__init__.py
src/care/crn/utils/blueprint.py
src/care/crn/utils/electro.py
src/care/crn/utils/species.py
src/care/data/metal_surfaces.db
src/care/evaluators/__init__.py
src/care/evaluators/energy_estimator.py
src/care/evaluators/reaction_estimators.py
src/care/evaluators/utils.py
src/care/evaluators/gamenet_uq/__init__.py
src/care/evaluators/gamenet_uq/functions.py
src/care/evaluators/gamenet_uq/graph.py
src/care/evaluators/gamenet_uq/graph_filters.py
src/care/evaluators/gamenet_uq/graph_tools.py
src/care/evaluators/gamenet_uq/interface.py
src/care/evaluators/gamenet_uq/nets.py
src/care/evaluators/gamenet_uq/node_featurizers.py
src/care/evaluators/gamenet_uq/model/GNN.pth
src/care/evaluators/gamenet_uq/model/device.txt
src/care/evaluators/gamenet_uq/model/input.txt
src/care/evaluators/gamenet_uq/model/one_hot_encoder_elements.pth
src/care/evaluators/gamenet_uq/model/performance.txt
src/care/evaluators/mace/__init__.py
src/care/evaluators/mace/interface.py
src/care/evaluators/ocp/__init__.py
src/care/evaluators/ocp/interface.py
src/care/evaluators/orb/__init__.py
src/care/evaluators/orb/interface.py
src/care/evaluators/petmad/__init__.py
src/care/evaluators/petmad/interface.py
src/care/evaluators/sevennet/__init__.py
src/care/evaluators/sevennet/interface.py
src/care/evaluators/template/__init__.py
src/care/evaluators/template/interface.py
src/care/mkm/__init__.py
src/care/mkm/mkm.py
src/care/reactors/__init__.py
src/care/reactors/differential_pfr.py
src/care/reactors/dynamic_cstr.py
src/care/reactors/reactor.py
src/care/reactors/utils.py
src/care/scripts/__init__.py
src/care/scripts/care_script.py
src/care/scripts/eval_crn.py
src/care/scripts/gen_crn_blueprint.py
src/care/scripts/run_kinetic.py
src/care/scripts/test_blueprint_gen_algo.py
src/care_crn.egg-info/PKG-INFO
src/care_crn.egg-info/SOURCES.txt
src/care_crn.egg-info/dependency_links.txt
src/care_crn.egg-info/entry_points.txt
src/care_crn.egg-info/requires.txt
src/care_crn.egg-info/top_level.txt
tests/test_gamenet_uq.py
tests/test_kinetic_coefficients.py
tests/test_mace.py
tests/test_networks.py
tests/test_ocp.py
tests/test_orb.py
tests/test_petmad.py
tests/test_placement.py
tests/test_reactors.py
tests/test_sevennet.py