DeePMD-kit’s documentation
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). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems.
Important
The project DeePMD-kit is licensed under GNU LGPLv3.0. If you use this code in any future publications, please cite this using Han Wang, Linfeng Zhang, Jiequn Han, and Weinan E. “DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics.” Computer Physics Communications 228 (2018): 178-184.
- 1. Installation
- 2. Data
- 3. Model
- 4. Training
- 5. Freeze and Compress
- 6. Test
- 7. Inference
- 8. Integrate with third-party packages
- 9. FAQs
- 9.1. How to tune Fitting/embedding-net size ?
- 9.2. How to control the number of nodes used by a job ?
- 9.3. Do we need to set rcut < half boxsize ?
- 9.4. How to set sel ?
- 9.5. Installation
- 9.6. The temperature undulates violently during early stages of MD
- 9.7. MD: cannot run LAMMPS after installing a new version of DeePMD-kit
- 9.8. Model compatibility
- Coding Conventions
- Atom Type Embedding
- Python API
- deepmd package
- Subpackages
- deepmd.cluster package
- deepmd.descriptor package
- deepmd.entrypoints package
- Submodules
- deepmd.entrypoints.compress module
- deepmd.entrypoints.config module
- deepmd.entrypoints.convert module
- deepmd.entrypoints.doc module
- deepmd.entrypoints.freeze module
- deepmd.entrypoints.main module
- deepmd.entrypoints.test module
- deepmd.entrypoints.train module
- deepmd.entrypoints.transfer module
- deepmd.fit package
- deepmd.infer package
- deepmd.loggers package
- deepmd.loss package
- deepmd.model package
- deepmd.op package
- deepmd.utils package
- Submodules
- deepmd.utils.argcheck module
- deepmd.utils.compat module
- deepmd.utils.convert module
- deepmd.utils.data module
- deepmd.utils.data_system module
- deepmd.utils.errors module
- deepmd.utils.graph module
- deepmd.utils.learning_rate module
- deepmd.utils.neighbor_stat module
- deepmd.utils.network module
- deepmd.utils.pair_tab module
- deepmd.utils.random module
- deepmd.utils.sess module
- deepmd.utils.tabulate module
- deepmd.utils.type_embed module
- deepmd.utils.weight_avg module
- Submodules
- deepmd.calculator module
- deepmd.common module
- deepmd.env module
- Subpackages
- deepmd package
- C++ API
- Class Hierarchy
- File Hierarchy
- Full API
- Namespaces
- Classes and Structs
- Functions
- Function deepmd::check_status
- Function deepmd::get_env_nthreads
- Function deepmd::model_compatable
- Function deepmd::name_prefix
- Function deepmd::select_by_type
- Template Function deepmd::select_map(std::vector<VT>&, const std::vector<VT>&, const std::vector<int>&, const int&)
- Template Function deepmd::select_map(typename std::vector<VT>::iterator, const typename std::vector<VT>::const_iterator, const std::vector<int>&, const int&)
- Template Function deepmd::select_map_inv(std::vector<VT>&, const std::vector<VT>&, const std::vector<int>&, const int&)
- Template Function deepmd::select_map_inv(typename std::vector<VT>::iterator, const typename std::vector<VT>::const_iterator, const std::vector<int>&, const int&)
- Function deepmd::select_real_atoms
- Template Function deepmd::session_get_scalar
- Template Function deepmd::session_get_vector
- Function deepmd::session_input_tensors(std::vector<std::pair<std::string, tensorflow::Tensor>>&, const std::vector<VALUETYPE>&, const int&, const std::vector<int>&, const std::vector<VALUETYPE>&, const VALUETYPE&, const std::vector<VALUETYPE>&, const std::vector<VALUETYPE>&, const deepmd::AtomMap<VALUETYPE>&, const std::string)
- Function deepmd::session_input_tensors(std::vector<std::pair<std::string, tensorflow::Tensor>>&, const std::vector<VALUETYPE>&, const int&, const std::vector<int>&, const std::vector<VALUETYPE>&, InputNlist&, const std::vector<VALUETYPE>&, const std::vector<VALUETYPE>&, const deepmd::AtomMap<VALUETYPE>&, const int, const int, const std::string)
- Typedefs