DeePMD-kit
v2.0.2

Getting Started

  • Getting Started

Advanced

  • 1. Installation
  • 2. Data
  • 3. Model
  • 4. Training
  • 5. Freeze and Compress
  • 6. Test
  • 7. Inference
  • 8. Integrate with third-party packages
  • 9. FAQs

Developer Guide

  • Coding Conventions
  • Create a model
  • Atom Type Embedding
  • Python API
  • C++ API

Project Details

  • License
  • Authors and Credits
DeePMD-kit
  • »
  • Overview: module code

All modules for which code is available

  • deepmd.calculator
  • deepmd.cluster
    • deepmd.cluster.local
    • deepmd.cluster.slurm
  • deepmd.common
  • deepmd.descriptor.descriptor
  • deepmd.descriptor.hybrid
  • deepmd.descriptor.loc_frame
  • deepmd.descriptor.se
  • deepmd.descriptor.se_a
  • deepmd.descriptor.se_a_ebd
  • deepmd.descriptor.se_a_ef
  • deepmd.descriptor.se_r
  • deepmd.descriptor.se_t
  • deepmd.entrypoints.compress
  • deepmd.entrypoints.config
  • deepmd.entrypoints.convert
  • deepmd.entrypoints.doc
  • deepmd.entrypoints.freeze
  • deepmd.entrypoints.main
  • deepmd.entrypoints.test
  • deepmd.entrypoints.train
  • deepmd.entrypoints.transfer
  • deepmd.env
  • deepmd.fit.dipole
  • deepmd.fit.ener
  • deepmd.fit.polar
  • deepmd.fit.wfc
  • deepmd.infer
    • deepmd.infer.data_modifier
    • deepmd.infer.deep_dipole
    • deepmd.infer.deep_eval
    • deepmd.infer.deep_polar
    • deepmd.infer.deep_pot
    • deepmd.infer.deep_tensor
    • deepmd.infer.deep_wfc
    • deepmd.infer.ewald_recp
    • deepmd.infer.model_devi
  • deepmd.loggers.loggers
  • deepmd.loss.ener
  • deepmd.loss.tensor
  • deepmd.model.ener
  • deepmd.model.model_stat
  • deepmd.model.tensor
  • deepmd.op
  • deepmd.utils.argcheck
  • deepmd.utils.batch_size
  • deepmd.utils.compat
  • deepmd.utils.convert
  • deepmd.utils.data
  • deepmd.utils.data_system
  • deepmd.utils.errors
  • deepmd.utils.graph
  • deepmd.utils.learning_rate
  • deepmd.utils.neighbor_stat
  • deepmd.utils.network
  • deepmd.utils.pair_tab
  • deepmd.utils.path
  • deepmd.utils.plugin
  • deepmd.utils.random
  • deepmd.utils.sess
  • deepmd.utils.tabulate
  • deepmd.utils.type_embed
  • deepmd.utils.weight_avg

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