LICENSE
MANIFEST.in
README.md
setup.py
src/schnetpack/__init__.py
src/schnetpack/cli.py
src/schnetpack/properties.py
src/schnetpack/task.py
src/schnetpack/units.py
src/schnetpack.egg-info/PKG-INFO
src/schnetpack.egg-info/SOURCES.txt
src/schnetpack.egg-info/dependency_links.txt
src/schnetpack.egg-info/requires.txt
src/schnetpack.egg-info/top_level.txt
src/schnetpack/atomistic/__init__.py
src/schnetpack/atomistic/aggregation.py
src/schnetpack/atomistic/atomwise.py
src/schnetpack/atomistic/distances.py
src/schnetpack/atomistic/electrostatic.py
src/schnetpack/atomistic/external_fields.py
src/schnetpack/atomistic/nuclear_repulsion.py
src/schnetpack/atomistic/response.py
src/schnetpack/configs/__init__.py
src/schnetpack/configs/predict.yaml
src/schnetpack/configs/train.yaml
src/schnetpack/configs/callbacks/checkpoint.yaml
src/schnetpack/configs/callbacks/debugger_callback.yaml
src/schnetpack/configs/callbacks/denoising.yaml
src/schnetpack/configs/callbacks/denoising_time.yaml
src/schnetpack/configs/callbacks/earlystopping.yaml
src/schnetpack/configs/callbacks/ema.yaml
src/schnetpack/configs/callbacks/lrmonitor.yaml
src/schnetpack/configs/callbacks/sampling.yaml
src/schnetpack/configs/callbacks/sampling_time.yaml
src/schnetpack/configs/data/ani1.yaml
src/schnetpack/configs/data/custom.yaml
src/schnetpack/configs/data/iso17.yaml
src/schnetpack/configs/data/materials_project.yaml
src/schnetpack/configs/data/md17.yaml
src/schnetpack/configs/data/md22.yaml
src/schnetpack/configs/data/omdb.yaml
src/schnetpack/configs/data/qm7x.yaml
src/schnetpack/configs/data/qm9.yaml
src/schnetpack/configs/data/qm9_filtered.yaml
src/schnetpack/configs/data/rmd17.yaml
src/schnetpack/configs/experiment/md17.yaml
src/schnetpack/configs/experiment/qm7x_diffusion_eq.yaml
src/schnetpack/configs/experiment/qm7x_diffusion_eq_time.yaml
src/schnetpack/configs/experiment/qm7x_force_fields.yaml
src/schnetpack/configs/experiment/qm7x_time.yaml
src/schnetpack/configs/experiment/qm9_atomwise.yaml
src/schnetpack/configs/experiment/qm9_diffusion.yaml
src/schnetpack/configs/experiment/qm9_diffusion_eq.yaml
src/schnetpack/configs/experiment/qm9_diffusion_eq_debugging.yaml
src/schnetpack/configs/experiment/qm9_diffusion_eq_time.yaml
src/schnetpack/configs/experiment/qm9_diffusion_eq_time_classification.yaml
src/schnetpack/configs/experiment/qm9_diffusion_eq_time_debugging.yaml
src/schnetpack/configs/experiment/qm9_diffusion_time.yaml
src/schnetpack/configs/experiment/qm9_dipole.yaml
src/schnetpack/configs/experiment/qm9_energy_model.yaml
src/schnetpack/configs/experiment/qm9_time.yaml
src/schnetpack/configs/experiment/qm9_time_classification.yaml
src/schnetpack/configs/experiment/qm9_time_finetune.yaml
src/schnetpack/configs/experiment/response.yaml
src/schnetpack/configs/globals/default_globals.yaml
src/schnetpack/configs/logger/aim.yaml
src/schnetpack/configs/logger/csv.yaml
src/schnetpack/configs/logger/tensorboard.yaml
src/schnetpack/configs/model/nnp.yaml
src/schnetpack/configs/model/representation/field_schnet.yaml
src/schnetpack/configs/model/representation/painn.yaml
src/schnetpack/configs/model/representation/schnet.yaml
src/schnetpack/configs/model/representation/so3net.yaml
src/schnetpack/configs/model/representation/radial_basis/bessel.yaml
src/schnetpack/configs/model/representation/radial_basis/gaussian.yaml
src/schnetpack/configs/run/default_run.yaml
src/schnetpack/configs/task/default_task.yaml
src/schnetpack/configs/task/diffusion_task.yaml
src/schnetpack/configs/task/optimizer/adabelief.yaml
src/schnetpack/configs/task/optimizer/adam.yaml
src/schnetpack/configs/task/optimizer/sgd.yaml
src/schnetpack/configs/task/scheduler/reduce_on_plateau.yaml
src/schnetpack/configs/trainer/ddp_debug.yaml
src/schnetpack/configs/trainer/ddp_trainer.yaml
src/schnetpack/configs/trainer/debug_trainer.yaml
src/schnetpack/configs/trainer/default_trainer.yaml
src/schnetpack/configs/trainer/overfitting_trainer.yaml
src/schnetpack/data/__init__.py
src/schnetpack/data/atoms.py
src/schnetpack/data/datamodule.py
src/schnetpack/data/loader.py
src/schnetpack/data/splitting.py
src/schnetpack/data/stats.py
src/schnetpack/datasets/__init__.py
src/schnetpack/datasets/ani1.py
src/schnetpack/datasets/iso17.py
src/schnetpack/datasets/materials_project.py
src/schnetpack/datasets/md17.py
src/schnetpack/datasets/md22.py
src/schnetpack/datasets/omdb.py
src/schnetpack/datasets/qm7_x.py
src/schnetpack/datasets/qm9.py
src/schnetpack/datasets/rmd17.py
src/schnetpack/diffusion/__init__.py
src/schnetpack/diffusion/bonds.py
src/schnetpack/diffusion/debugger_callback.py
src/schnetpack/diffusion/denoise.py
src/schnetpack/diffusion/diff_painn.py
src/schnetpack/diffusion/heads.py
src/schnetpack/diffusion/input_modules_z.py
src/schnetpack/diffusion/loss.py
src/schnetpack/diffusion/noise_schedule.py
src/schnetpack/diffusion/optimize_diff_forces.py
src/schnetpack/diffusion/optimize_forces.py
src/schnetpack/diffusion/qm9_filtered.py
src/schnetpack/diffusion/sampler_callback.py
src/schnetpack/diffusion/sampling_analysis.py
src/schnetpack/diffusion/task.py
src/schnetpack/diffusion/transforms.py
src/schnetpack/diffusion/utils.py
src/schnetpack/diffusion/utils_analysis.py
src/schnetpack/diffusion/model/__init__.py
src/schnetpack/diffusion/model/equivariant_diffusion.py
src/schnetpack/interfaces/__init__.py
src/schnetpack/interfaces/ase_interface.py
src/schnetpack/interfaces/batchwise_optimization.py
src/schnetpack/md/__init__.py
src/schnetpack/md/cli.py
src/schnetpack/md/initial_conditions.py
src/schnetpack/md/integrators.py
src/schnetpack/md/neighborlist_md.py
src/schnetpack/md/simulator.py
src/schnetpack/md/system.py
src/schnetpack/md/calculators/__init__.py
src/schnetpack/md/calculators/base_calculator.py
src/schnetpack/md/calculators/ensemble_calculator.py
src/schnetpack/md/calculators/lj_calculator.py
src/schnetpack/md/calculators/orca_calculator.py
src/schnetpack/md/calculators/schnetpack_calculator.py
src/schnetpack/md/data/__init__.py
src/schnetpack/md/data/hdf5_data.py
src/schnetpack/md/data/spectra.py
src/schnetpack/md/md_configs/__init__.py
src/schnetpack/md/md_configs/config.yaml
src/schnetpack/md/md_configs/calculator/lj.yaml
src/schnetpack/md/md_configs/calculator/orca.yaml
src/schnetpack/md/md_configs/calculator/spk.yaml
src/schnetpack/md/md_configs/calculator/spk_ensemble.yaml
src/schnetpack/md/md_configs/calculator/neighbor_list/ase.yaml
src/schnetpack/md/md_configs/calculator/neighbor_list/matscipy.yaml
src/schnetpack/md/md_configs/calculator/neighbor_list/torch.yaml
src/schnetpack/md/md_configs/callbacks/checkpoint.yaml
src/schnetpack/md/md_configs/callbacks/hdf5.yaml
src/schnetpack/md/md_configs/callbacks/tensorboard.yaml
src/schnetpack/md/md_configs/dynamics/base.yaml
src/schnetpack/md/md_configs/dynamics/barostat/nhc_aniso.yaml
src/schnetpack/md/md_configs/dynamics/barostat/nhc_iso.yaml
src/schnetpack/md/md_configs/dynamics/barostat/pile_rpmd.yaml
src/schnetpack/md/md_configs/dynamics/integrator/md.yaml
src/schnetpack/md/md_configs/dynamics/integrator/rpmd.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/berendsen.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/gle.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/langevin.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/nhc.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/pi_gle.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/pi_nhc_global.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/pi_nhc_local.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/piglet.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/pile_global.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/pile_local.yaml
src/schnetpack/md/md_configs/dynamics/thermostat/trpmd.yaml
src/schnetpack/md/md_configs/system/system.yaml
src/schnetpack/md/md_configs/system/initializer/maxwell_boltzmann.yaml
src/schnetpack/md/md_configs/system/initializer/uniform.yaml
src/schnetpack/md/parsers/__init__.py
src/schnetpack/md/parsers/orca_parser.py
src/schnetpack/md/simulation_hooks/__init__.py
src/schnetpack/md/simulation_hooks/barostats.py
src/schnetpack/md/simulation_hooks/barostats_rpmd.py
src/schnetpack/md/simulation_hooks/basic_hooks.py
src/schnetpack/md/simulation_hooks/callback_hooks.py
src/schnetpack/md/simulation_hooks/thermostats.py
src/schnetpack/md/simulation_hooks/thermostats_rpmd.py
src/schnetpack/md/utils/__init__.py
src/schnetpack/md/utils/md_config.py
src/schnetpack/md/utils/normal_model_transformation.py
src/schnetpack/md/utils/thermostat_utils.py
src/schnetpack/model/__init__.py
src/schnetpack/model/base.py
src/schnetpack/nn/__init__.py
src/schnetpack/nn/activations.py
src/schnetpack/nn/base.py
src/schnetpack/nn/blocks.py
src/schnetpack/nn/cutoff.py
src/schnetpack/nn/equivariant.py
src/schnetpack/nn/radial.py
src/schnetpack/nn/scatter.py
src/schnetpack/nn/so3.py
src/schnetpack/nn/utils.py
src/schnetpack/nn/ops/__init__.py
src/schnetpack/nn/ops/math.py
src/schnetpack/nn/ops/so3.py
src/schnetpack/representation/__init__.py
src/schnetpack/representation/field_schnet.py
src/schnetpack/representation/painn.py
src/schnetpack/representation/schnet.py
src/schnetpack/representation/so3net.py
src/schnetpack/train/__init__.py
src/schnetpack/train/callbacks.py
src/schnetpack/train/lr_scheduler.py
src/schnetpack/train/metrics.py
src/schnetpack/transform/__init__.py
src/schnetpack/transform/atomistic.py
src/schnetpack/transform/base.py
src/schnetpack/transform/casting.py
src/schnetpack/transform/neighborlist.py
src/schnetpack/transform/response.py
src/schnetpack/utils/__init__.py
src/schnetpack/utils/script.py
src/scripts/spkconvert
src/scripts/spkdeploy
src/scripts/spkmd
src/scripts/spkpredict
src/scripts/spktrain