deepmd
DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning-based model of interatomic potential energy and force field and to perform molecular dynamics (MD).
The top module (deepmd.__init__) should not import any third-party modules for performance.
Subpackages
deepmd.backend
deepmd.dpmodel
deepmd.dpmodel.atomic_model
deepmd.dpmodel.descriptor
deepmd.dpmodel.fitting
deepmd.dpmodel.fitting.base_fitting
deepmd.dpmodel.fitting.dipole_fitting
deepmd.dpmodel.fitting.dos_fitting
deepmd.dpmodel.fitting.ener_fitting
deepmd.dpmodel.fitting.general_fitting
deepmd.dpmodel.fitting.invar_fitting
deepmd.dpmodel.fitting.make_base_fitting
deepmd.dpmodel.fitting.polarizability_fitting
deepmd.dpmodel.infer
deepmd.dpmodel.model
deepmd.dpmodel.utils
deepmd.dpmodel.utils.batch_size
deepmd.dpmodel.utils.env_mat
deepmd.dpmodel.utils.exclude_mask
deepmd.dpmodel.utils.neighbor_stat
deepmd.dpmodel.utils.network
deepmd.dpmodel.utils.nlist
deepmd.dpmodel.utils.region
deepmd.dpmodel.utils.serialization
deepmd.dpmodel.utils.type_embed
deepmd.dpmodel.utils.update_sel
deepmd.dpmodel.common
deepmd.dpmodel.output_def
deepmd.entrypoints
deepmd.infer
deepmd.loggers
deepmd.pt
deepmd.pt.entrypoints
deepmd.pt.infer
deepmd.pt.loss
deepmd.pt.model
deepmd.pt.optimizer
deepmd.pt.train
deepmd.pt.utils
deepmd.pt.utils.ase_calc
deepmd.pt.utils.auto_batch_size
deepmd.pt.utils.cache
deepmd.pt.utils.dataloader
deepmd.pt.utils.dataset
deepmd.pt.utils.dp_random
deepmd.pt.utils.env
deepmd.pt.utils.env_mat_stat
deepmd.pt.utils.exclude_mask
deepmd.pt.utils.finetune
deepmd.pt.utils.learning_rate
deepmd.pt.utils.multi_task
deepmd.pt.utils.neighbor_stat
deepmd.pt.utils.nlist
deepmd.pt.utils.plugin
deepmd.pt.utils.preprocess
deepmd.pt.utils.region
deepmd.pt.utils.serialization
deepmd.pt.utils.stat
deepmd.pt.utils.update_sel
deepmd.pt.utils.utils
deepmd.pt.cxx_op
deepmd.tf
deepmd.tf.cluster
deepmd.tf.descriptor
deepmd.tf.descriptor.descriptor
deepmd.tf.descriptor.hybrid
deepmd.tf.descriptor.loc_frame
deepmd.tf.descriptor.se
deepmd.tf.descriptor.se_a
deepmd.tf.descriptor.se_a_ebd
deepmd.tf.descriptor.se_a_ebd_v2
deepmd.tf.descriptor.se_a_ef
deepmd.tf.descriptor.se_a_mask
deepmd.tf.descriptor.se_atten
deepmd.tf.descriptor.se_atten_v2
deepmd.tf.descriptor.se_r
deepmd.tf.descriptor.se_t
deepmd.tf.entrypoints
deepmd.tf.entrypoints.compress
deepmd.tf.entrypoints.convert
deepmd.tf.entrypoints.doc
deepmd.tf.entrypoints.freeze
deepmd.tf.entrypoints.gui
deepmd.tf.entrypoints.ipi
deepmd.tf.entrypoints.main
deepmd.tf.entrypoints.neighbor_stat
deepmd.tf.entrypoints.test
deepmd.tf.entrypoints.train
deepmd.tf.entrypoints.transfer
deepmd.tf.fit
deepmd.tf.infer
deepmd.tf.loggers
deepmd.tf.loss
deepmd.tf.model
deepmd.tf.nvnmd
deepmd.tf.op
deepmd.tf.op._add_flt_nvnmd_grad
deepmd.tf.op._copy_flt_nvnmd_grad
deepmd.tf.op._dotmul_flt_nvnmd_grad
deepmd.tf.op._flt_nvnmd_grad
deepmd.tf.op._gelu
deepmd.tf.op._map_flt_nvnmd_grad
deepmd.tf.op._matmul_fitnet_nvnmd_grad
deepmd.tf.op._matmul_flt2fix_nvnmd
deepmd.tf.op._matmul_flt_nvnmd_grad
deepmd.tf.op._mul_flt_nvnmd_grad
deepmd.tf.op._prod_force_grad
deepmd.tf.op._prod_force_se_a_grad
deepmd.tf.op._prod_force_se_a_mask_grad
deepmd.tf.op._prod_force_se_r_grad
deepmd.tf.op._prod_virial_grad
deepmd.tf.op._prod_virial_se_a_grad
deepmd.tf.op._prod_virial_se_r_grad
deepmd.tf.op._quantize_nvnmd_grad
deepmd.tf.op._soft_min_force_grad
deepmd.tf.op._soft_min_virial_grad
deepmd.tf.op._tabulate_grad
deepmd.tf.op._tanh4_flt_nvnmd_grad
deepmd.tf.train
deepmd.tf.utils
deepmd.tf.utils.argcheck
deepmd.tf.utils.batch_size
deepmd.tf.utils.compat
deepmd.tf.utils.compress
deepmd.tf.utils.convert
deepmd.tf.utils.data
deepmd.tf.utils.data_system
deepmd.tf.utils.errors
deepmd.tf.utils.finetune
deepmd.tf.utils.graph
deepmd.tf.utils.learning_rate
deepmd.tf.utils.multi_init
deepmd.tf.utils.neighbor_stat
deepmd.tf.utils.network
deepmd.tf.utils.nlist
deepmd.tf.utils.pair_tab
deepmd.tf.utils.parallel_op
deepmd.tf.utils.path
deepmd.tf.utils.plugin
deepmd.tf.utils.random
deepmd.tf.utils.region
deepmd.tf.utils.serialization
deepmd.tf.utils.sess
deepmd.tf.utils.spin
deepmd.tf.utils.tabulate
deepmd.tf.utils.type_embed
deepmd.tf.utils.update_sel
deepmd.tf.utils.weight_avg
deepmd.tf.__about__
deepmd.tf.__main__
deepmd.tf.calculator
deepmd.tf.common
deepmd.tf.env
deepmd.tf.lmp
deepmd.utils
deepmd.utils.argcheck
deepmd.utils.argcheck_nvnmd
deepmd.utils.batch_size
deepmd.utils.compat
deepmd.utils.data
deepmd.utils.data_system
deepmd.utils.econf_embd
deepmd.utils.env_mat_stat
deepmd.utils.errors
deepmd.utils.finetune
deepmd.utils.hostlist
deepmd.utils.model_stat
deepmd.utils.neighbor_stat
deepmd.utils.out_stat
deepmd.utils.pair_tab
deepmd.utils.path
deepmd.utils.plugin
deepmd.utils.random
deepmd.utils.spin
deepmd.utils.summary
deepmd.utils.update_sel
deepmd.utils.version
deepmd.utils.weight_avg
Submodules
Package Contents
Functions
| Factory function that forwards to DeepEval (for compatbility |