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.backenddeepmd.dpmodeldeepmd.dpmodel.atomic_modeldeepmd.dpmodel.descriptordeepmd.dpmodel.fittingdeepmd.dpmodel.fitting.base_fittingdeepmd.dpmodel.fitting.dipole_fittingdeepmd.dpmodel.fitting.dos_fittingdeepmd.dpmodel.fitting.ener_fittingdeepmd.dpmodel.fitting.general_fittingdeepmd.dpmodel.fitting.invar_fittingdeepmd.dpmodel.fitting.make_base_fittingdeepmd.dpmodel.fitting.polarizability_fitting
deepmd.dpmodel.inferdeepmd.dpmodel.modeldeepmd.dpmodel.utilsdeepmd.dpmodel.utils.batch_sizedeepmd.dpmodel.utils.env_matdeepmd.dpmodel.utils.exclude_maskdeepmd.dpmodel.utils.neighbor_statdeepmd.dpmodel.utils.networkdeepmd.dpmodel.utils.nlistdeepmd.dpmodel.utils.regiondeepmd.dpmodel.utils.serializationdeepmd.dpmodel.utils.type_embeddeepmd.dpmodel.utils.update_sel
deepmd.dpmodel.commondeepmd.dpmodel.output_def
deepmd.entrypointsdeepmd.inferdeepmd.loggersdeepmd.ptdeepmd.pt.entrypointsdeepmd.pt.inferdeepmd.pt.lossdeepmd.pt.modeldeepmd.pt.optimizerdeepmd.pt.traindeepmd.pt.utilsdeepmd.pt.utils.ase_calcdeepmd.pt.utils.auto_batch_sizedeepmd.pt.utils.cachedeepmd.pt.utils.dataloaderdeepmd.pt.utils.datasetdeepmd.pt.utils.dp_randomdeepmd.pt.utils.envdeepmd.pt.utils.env_mat_statdeepmd.pt.utils.exclude_maskdeepmd.pt.utils.finetunedeepmd.pt.utils.learning_ratedeepmd.pt.utils.multi_taskdeepmd.pt.utils.neighbor_statdeepmd.pt.utils.nlistdeepmd.pt.utils.plugindeepmd.pt.utils.preprocessdeepmd.pt.utils.regiondeepmd.pt.utils.serializationdeepmd.pt.utils.statdeepmd.pt.utils.update_seldeepmd.pt.utils.utils
deepmd.pt.cxx_op
deepmd.tfdeepmd.tf.clusterdeepmd.tf.descriptordeepmd.tf.descriptor.descriptordeepmd.tf.descriptor.hybriddeepmd.tf.descriptor.loc_framedeepmd.tf.descriptor.sedeepmd.tf.descriptor.se_adeepmd.tf.descriptor.se_a_ebddeepmd.tf.descriptor.se_a_ebd_v2deepmd.tf.descriptor.se_a_efdeepmd.tf.descriptor.se_a_maskdeepmd.tf.descriptor.se_attendeepmd.tf.descriptor.se_atten_v2deepmd.tf.descriptor.se_rdeepmd.tf.descriptor.se_t
deepmd.tf.entrypointsdeepmd.tf.entrypoints.compressdeepmd.tf.entrypoints.convertdeepmd.tf.entrypoints.docdeepmd.tf.entrypoints.freezedeepmd.tf.entrypoints.guideepmd.tf.entrypoints.ipideepmd.tf.entrypoints.maindeepmd.tf.entrypoints.neighbor_statdeepmd.tf.entrypoints.testdeepmd.tf.entrypoints.traindeepmd.tf.entrypoints.transfer
deepmd.tf.fitdeepmd.tf.inferdeepmd.tf.loggersdeepmd.tf.lossdeepmd.tf.modeldeepmd.tf.nvnmddeepmd.tf.opdeepmd.tf.op._add_flt_nvnmd_graddeepmd.tf.op._copy_flt_nvnmd_graddeepmd.tf.op._dotmul_flt_nvnmd_graddeepmd.tf.op._flt_nvnmd_graddeepmd.tf.op._geludeepmd.tf.op._map_flt_nvnmd_graddeepmd.tf.op._matmul_fitnet_nvnmd_graddeepmd.tf.op._matmul_flt2fix_nvnmddeepmd.tf.op._matmul_flt_nvnmd_graddeepmd.tf.op._mul_flt_nvnmd_graddeepmd.tf.op._prod_force_graddeepmd.tf.op._prod_force_se_a_graddeepmd.tf.op._prod_force_se_a_mask_graddeepmd.tf.op._prod_force_se_r_graddeepmd.tf.op._prod_virial_graddeepmd.tf.op._prod_virial_se_a_graddeepmd.tf.op._prod_virial_se_r_graddeepmd.tf.op._quantize_nvnmd_graddeepmd.tf.op._soft_min_force_graddeepmd.tf.op._soft_min_virial_graddeepmd.tf.op._tabulate_graddeepmd.tf.op._tanh4_flt_nvnmd_grad
deepmd.tf.traindeepmd.tf.utilsdeepmd.tf.utils.argcheckdeepmd.tf.utils.batch_sizedeepmd.tf.utils.compatdeepmd.tf.utils.compressdeepmd.tf.utils.convertdeepmd.tf.utils.datadeepmd.tf.utils.data_systemdeepmd.tf.utils.errorsdeepmd.tf.utils.finetunedeepmd.tf.utils.graphdeepmd.tf.utils.learning_ratedeepmd.tf.utils.multi_initdeepmd.tf.utils.neighbor_statdeepmd.tf.utils.networkdeepmd.tf.utils.nlistdeepmd.tf.utils.pair_tabdeepmd.tf.utils.parallel_opdeepmd.tf.utils.pathdeepmd.tf.utils.plugindeepmd.tf.utils.randomdeepmd.tf.utils.regiondeepmd.tf.utils.serializationdeepmd.tf.utils.sessdeepmd.tf.utils.spindeepmd.tf.utils.tabulatedeepmd.tf.utils.type_embeddeepmd.tf.utils.update_seldeepmd.tf.utils.weight_avg
deepmd.tf.__about__deepmd.tf.__main__deepmd.tf.calculatordeepmd.tf.commondeepmd.tf.envdeepmd.tf.lmp
deepmd.utilsdeepmd.utils.argcheckdeepmd.utils.argcheck_nvnmddeepmd.utils.batch_sizedeepmd.utils.compatdeepmd.utils.datadeepmd.utils.data_systemdeepmd.utils.econf_embddeepmd.utils.env_mat_statdeepmd.utils.errorsdeepmd.utils.finetunedeepmd.utils.hostlistdeepmd.utils.model_statdeepmd.utils.neighbor_statdeepmd.utils.out_statdeepmd.utils.pair_tabdeepmd.utils.pathdeepmd.utils.plugindeepmd.utils.randomdeepmd.utils.spindeepmd.utils.summarydeepmd.utils.update_seldeepmd.utils.versiondeepmd.utils.weight_avg
Submodules
Package Contents
Functions
| Factory function that forwards to DeepEval (for compatbility |