API Reference

This page contains auto-generated API reference documentation [1].

• core
  • core._cli
  • core._cli_hydra
  • core.common
    • core.common.data_parallel
    • core.common.distutils
    • core.common.flags
    • core.common.gp_utils
    • core.common.hpo_utils
    • core.common.logger
    • core.common.profiler_utils
    • core.common.registry
    • core.common.relaxation
      • core.common.relaxation.ase_utils
      • core.common.relaxation.ml_relaxation
      • core.common.relaxation.optimizable
      • core.common.relaxation.optimizers
        • core.common.relaxation.optimizers.lbfgs_torch
    • core.common.slurm
    • core.common.test_utils
    • core.common.transforms
    • core.common.tutorial_utils
    • core.common.typing
    • core.common.utils
  • core.datasets
    • core.datasets._utils
    • core.datasets.ase_datasets
    • core.datasets.base_dataset
    • core.datasets.embeddings
      • core.datasets.embeddings.atomic_radii
      • core.datasets.embeddings.continuous_embeddings
      • core.datasets.embeddings.khot_embeddings
      • core.datasets.embeddings.qmof_khot_embeddings
    • core.datasets.lmdb_database
    • core.datasets.lmdb_dataset
    • core.datasets.oc22_lmdb_dataset
    • core.datasets.target_metadata_guesser
  • core.models
    • core.models.base
    • core.models.dimenet_plus_plus
    • core.models.equiformer_v2
      • core.models.equiformer_v2.activation
      • core.models.equiformer_v2.drop
      • core.models.equiformer_v2.edge_rot_mat
      • core.models.equiformer_v2.equiformer_v2
      • core.models.equiformer_v2.equiformer_v2_dens
      • core.models.equiformer_v2.equiformer_v2_deprecated
      • core.models.equiformer_v2.eqv2_to_eqv2_hydra
      • core.models.equiformer_v2.gaussian_rbf
      • core.models.equiformer_v2.heads
        • core.models.equiformer_v2.heads.rank2
        • core.models.equiformer_v2.heads.scalar
        • core.models.equiformer_v2.heads.vector
      • core.models.equiformer_v2.input_block
      • core.models.equiformer_v2.layer_norm
      • core.models.equiformer_v2.module_list
      • core.models.equiformer_v2.radial_function
      • core.models.equiformer_v2.so2_ops
      • core.models.equiformer_v2.so3
      • core.models.equiformer_v2.trainers
        • core.models.equiformer_v2.trainers.dens_trainer
        • core.models.equiformer_v2.trainers.energy_trainer
        • core.models.equiformer_v2.trainers.forces_trainer
        • core.models.equiformer_v2.trainers.lr_scheduler
      • core.models.equiformer_v2.transformer_block
      • core.models.equiformer_v2.weight_initialization
      • core.models.equiformer_v2.wigner
    • core.models.escn
      • core.models.escn.escn
      • core.models.escn.escn_exportable
      • core.models.escn.so3
      • core.models.escn.so3_exportable
    • core.models.gemnet
      • core.models.gemnet.gemnet
      • core.models.gemnet.initializers
      • core.models.gemnet.layers
        • core.models.gemnet.layers.atom_update_block
        • core.models.gemnet.layers.base_layers
        • core.models.gemnet.layers.basis_utils
        • core.models.gemnet.layers.efficient
        • core.models.gemnet.layers.embedding_block
        • core.models.gemnet.layers.interaction_block
        • core.models.gemnet.layers.radial_basis
        • core.models.gemnet.layers.spherical_basis
      • core.models.gemnet.utils
    • core.models.gemnet_gp
      • core.models.gemnet_gp.gemnet
      • core.models.gemnet_gp.initializers
      • core.models.gemnet_gp.layers
        • core.models.gemnet_gp.layers.atom_update_block
        • core.models.gemnet_gp.layers.base_layers
        • core.models.gemnet_gp.layers.basis_utils
        • core.models.gemnet_gp.layers.efficient
        • core.models.gemnet_gp.layers.embedding_block
        • core.models.gemnet_gp.layers.interaction_block
        • core.models.gemnet_gp.layers.radial_basis
        • core.models.gemnet_gp.layers.spherical_basis
      • core.models.gemnet_gp.utils
    • core.models.gemnet_oc
      • core.models.gemnet_oc.gemnet_oc
      • core.models.gemnet_oc.initializers
      • core.models.gemnet_oc.interaction_indices
      • core.models.gemnet_oc.layers
        • core.models.gemnet_oc.layers.atom_update_block
        • core.models.gemnet_oc.layers.base_layers
        • core.models.gemnet_oc.layers.basis_utils
        • core.models.gemnet_oc.layers.efficient
        • core.models.gemnet_oc.layers.embedding_block
        • core.models.gemnet_oc.layers.force_scaler
        • core.models.gemnet_oc.layers.interaction_block
        • core.models.gemnet_oc.layers.radial_basis
        • core.models.gemnet_oc.layers.spherical_basis
      • core.models.gemnet_oc.utils
    • core.models.model_registry
    • core.models.painn
      • core.models.painn.painn
      • core.models.painn.utils
    • core.models.schnet
    • core.models.scn
      • core.models.scn.sampling
      • core.models.scn.scn
      • core.models.scn.smearing
      • core.models.scn.spherical_harmonics
    • core.models.utils
      • core.models.utils.activations
      • core.models.utils.basis
  • core.modules
    • core.modules.evaluator
    • core.modules.exponential_moving_average
    • core.modules.loss
    • core.modules.normalization
      • core.modules.normalization._load_utils
      • core.modules.normalization.element_references
      • core.modules.normalization.normalizer
    • core.modules.scaling
      • core.modules.scaling.compat
      • core.modules.scaling.fit
      • core.modules.scaling.scale_factor
      • core.modules.scaling.util
    • core.modules.scheduler
    • core.modules.transforms
  • core.preprocessing
    • core.preprocessing.atoms_to_graphs
  • core.scripts
    • core.scripts.convert_hydra_to_release
    • core.scripts.download_data
    • core.scripts.download_large_files
    • core.scripts.eqv2_to_hydra_eqv2
    • core.scripts.fit_normalizers
    • core.scripts.fit_references
    • core.scripts.gif_maker_parallelized
    • core.scripts.hpo
      • core.scripts.hpo.run_tune
      • core.scripts.hpo.run_tune_pbt
    • core.scripts.make_challenge_submission_file
    • core.scripts.make_lmdb_sizes
    • core.scripts.make_submission_file
    • core.scripts.preprocess_ef
    • core.scripts.preprocess_relaxed
    • core.scripts.uncompress
  • core.tasks
    • core.tasks.task
  • core.trainers
    • core.trainers.base_trainer
    • core.trainers.ocp_trainer
• data
  • data.oc
    • data.oc.core
      • data.oc.core.adsorbate
      • data.oc.core.adsorbate_slab_config
      • data.oc.core.bulk
      • data.oc.core.interface_config
      • data.oc.core.ion
      • data.oc.core.multi_adsorbate_slab_config
      • data.oc.core.slab
      • data.oc.core.solvent
    • data.oc.databases
      • data.oc.databases.pkls
      • data.oc.databases.update
    • data.oc.structure_generator
    • data.oc.utils
      • data.oc.utils.flag_anomaly
      • data.oc.utils.geometry
      • data.oc.utils.vasp
      • data.oc.utils.vasp_flags
  • data.odac
    • data.odac.setup_vasp
  • data.om
• ocpapi
  • ocpapi.client
    • ocpapi.client.client
    • ocpapi.client.models
    • ocpapi.client.ui
  • ocpapi.version
  • ocpapi.workflows
    • ocpapi.workflows.adsorbates
    • ocpapi.workflows.context
    • ocpapi.workflows.filter
    • ocpapi.workflows.log
    • ocpapi.workflows.retry
• cattsunami
  • cattsunami.core
    • cattsunami.core.autoframe
    • cattsunami.core.ocpneb
    • cattsunami.core.reaction
  • cattsunami.databases

[1]

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