.gitignore
LICENSE
Makefile
README.md
pyproject.toml
ruff.toml
.github/workflows/docs.yaml
.github/workflows/publish-to-pypi.yml
examples/md/README.md
examples/md/ani2x.fnx
examples/md/aspirin/aspirin.xyz
examples/md/aspirin/input.fnl
examples/md/dhfr/dhfr2.xyz
examples/md/dhfr/input.fnl
examples/md/waterbig/input.fnl
examples/md/waterbig/waterbig.xyz
examples/md/waterbox/input.fnl
examples/md/waterbox/waterbox.xyz
examples/md/waterhuge/input.fnl
examples/md/waterhuge/waterhuge.xyz
examples/md/watersmall/compute_rdf.py
examples/md/watersmall/gr.dat.ref
examples/md/watersmall/input.fnl
examples/md/watersmall/watersmall.xyz
examples/md/watersmall/conservation_tests/energy_vs_t_precision.png
examples/md/watersmall/conservation_tests/ani2x_dt0.1_default_noskin/input.fnl
examples/md/watersmall/conservation_tests/ani2x_dt0.1_default_noskin/watersmall.log.bak
examples/md/watersmall/conservation_tests/ani2x_dt0.1_float64_noskin/input.fnl
examples/md/watersmall/conservation_tests/ani2x_dt0.1_float64_noskin/watersmall.log.bak
examples/md/watersmall/conservation_tests/ani2x_dt0.1_high_noskin/input.fnl
examples/md/watersmall/conservation_tests/ani2x_dt0.1_high_noskin/watersmall.log.bak
examples/md/watersmall/conservation_tests/ani2x_dt0.1_highest_noskin/input.fnl
examples/md/watersmall/conservation_tests/ani2x_dt0.1_highest_noskin/watersmall.log.bak
examples/md/watertiny/compute_rdf_fullpbc.py
examples/md/watertiny/input.fnl
examples/md/watertiny/watertiny.xyz
examples/training/README.md
examples/training/ani.yaml
examples/training/crate.yaml
examples/training/rmd17_aspirin_01.pkl
pdoc_templates/search.html.jinja2
src/FeNNol.egg-info/PKG-INFO
src/FeNNol.egg-info/SOURCES.txt
src/FeNNol.egg-info/dependency_links.txt
src/FeNNol.egg-info/entry_points.txt
src/FeNNol.egg-info/requires.txt
src/FeNNol.egg-info/top_level.txt
src/fennol/__init__.py
src/fennol/analyze.py
src/fennol/ase.py
src/fennol/version.py
src/fennol/md/__init__.py
src/fennol/md/barostats.py
src/fennol/md/colvars.py
src/fennol/md/dynamic.py
src/fennol/md/initial.py
src/fennol/md/integrate.py
src/fennol/md/spectra.py
src/fennol/md/thermostats.py
src/fennol/md/utils.py
src/fennol/models/__init__.py
src/fennol/models/fennix.py
src/fennol/models/inspect.py
src/fennol/models/modules.py
src/fennol/models/preprocessing.py
src/fennol/models/embeddings/__init__.py
src/fennol/models/embeddings/aimnet.py
src/fennol/models/embeddings/allegro.py
src/fennol/models/embeddings/ani.py
src/fennol/models/embeddings/caiman.py
src/fennol/models/embeddings/charge_embeddings.py
src/fennol/models/embeddings/chgnet.py
src/fennol/models/embeddings/crate.py
src/fennol/models/embeddings/deeppot.py
src/fennol/models/embeddings/eeacsf.py
src/fennol/models/embeddings/foam.py
src/fennol/models/embeddings/gaussian_moments.py
src/fennol/models/embeddings/hipnn.py
src/fennol/models/embeddings/mace.py
src/fennol/models/embeddings/minimace.py
src/fennol/models/embeddings/newtonnet.py
src/fennol/models/embeddings/painn.py
src/fennol/models/embeddings/raster.py
src/fennol/models/embeddings/schnet.py
src/fennol/models/embeddings/spookynet.py
src/fennol/models/misc/__init__.py
src/fennol/models/misc/e3.py
src/fennol/models/misc/encodings.py
src/fennol/models/misc/misc.py
src/fennol/models/misc/nets.py
src/fennol/models/misc/uncertainty.py
src/fennol/models/physics/__init__.py
src/fennol/models/physics/bond.py
src/fennol/models/physics/dispersion.py
src/fennol/models/physics/electric_field.py
src/fennol/models/physics/electrostatics.py
src/fennol/models/physics/nlh_coeffs.dat
src/fennol/models/physics/polarisation.py
src/fennol/models/physics/repulsion.py
src/fennol/training/__init__.py
src/fennol/training/databases.py
src/fennol/training/io.py
src/fennol/training/optimizers.py
src/fennol/training/training.py
src/fennol/training/utils.py
src/fennol/utils/__init__.py
src/fennol/utils/activations.py
src/fennol/utils/atomic_units.py
src/fennol/utils/deconvolution.py
src/fennol/utils/initializers.py
src/fennol/utils/input_parser.py
src/fennol/utils/io.py
src/fennol/utils/kspace.py
src/fennol/utils/periodic_table.py
src/fennol/utils/spherical_harmonics.py
src/fennol/utils/xenonpy_props.py
test/test_electric_field.py
test/test_polarisation.py