Welcome to dpdata’s documentation!#
dpdata is a Python package for manipulating atomistic data of software in computational science.
If you use this software, please cite the following paper:
Jinzhe Zeng, Xingliang Peng, Yong-Bin Zhuang, Haidi Wang, Fengbo Yuan, Duo Zhang, Renxi Liu, Yingze Wang, Ping Tuo, Yuzhi Zhang, Yixiao Chen, Yifan Li, Cao Thang Nguyen, Jiameng Huang, Anyang Peng, Marián Rynik, Wei-Hong Xu, Zezhong Zhang, Xu-Yuan Zhou, Tao Chen, Jiahao Fan, Wanrun Jiang, Bowen Li, Denan Li, Haoxi Li, Wenshuo Liang, Ruihao Liao, Liping Liu, Chenxing Luo, Logan Ward, Kaiwei Wan, Junjie Wang, Pan Xiang, Chengqian Zhang, Jinchao Zhang, Rui Zhou, Jia-Xin Zhu, Linfeng Zhang, Han Wang, dpdata: A Scalable Python Toolkit for Atomistic Machine Learning Data Sets, J. Chem. Inf. Model., 2025.
Contents:
- Installation
- Systems
- Try dpdata online
- Command line interface
- Supported Formats
- ase/structure format
- ase/traj format
- abacus/lcao/md format
- abacus/pw/md format
- abacus/md format
- abacus/lcao/relax format
- abacus/pw/relax format
- abacus/relax format
- abacus/lcao/scf format
- abacus/pw/scf format
- abacus/scf format
- stru format
- abacus/stru format
- amber/md format
- cp2k/aimd_output format
- cp2k/output format
- dftbplus format
- deepmd/comp format
- deepmd/npy format
- deepmd/hdf5 format
- deepmd/npy/mixed format
- deepmd/raw format
- deepmd format
- fhi_aims/output format
- fhi_aims/md format
- fhi_aims/scf format
- gaussian/gjf format
- gaussian/fchk format
- gaussian/log format
- gaussian/md format
- gromacs/gro format
- gro format
- lammps/dump format
- dump format
- lammps/lmp format
- lmp format
- list format
- mol_file format
- mol format
- n2p2 format
- openmx/md format
- orca/spout format
- psi4/inp format
- psi4/out format
- pwmat/final.config format
- pwmat/atom.config format
- final.config format
- atom.config format
- pwmat/output format
- pwmat/mlmd format
- pwmat/movement format
- mlmd format
- movement format
- 3dmol format
- pymatgen/computedstructureentry format
- pymatgen/molecule format
- pymatgen/structure format
- qe/pw/scf format
- qe/cp/traj format
- mace/xyz format
- nequip/xyz format
- gpumd/xyz format
- extxyz format
- quip/gap/xyz_file format
- quip/gap/xyz format
- sqm/in format
- sqm/out format
- sdf_file format
- sdf format
- siesta/aimd_output format
- siesta/output format
- vasp/outcar format
- outcar format
- vasp/contcar format
- vasp/poscar format
- contcar format
- poscar format
- vasp/string format
- vasp/xml format
- xml format
- xyz format
- Supported Drivers
- Supported Minimizers
- Plugins
- API documentation
- Authors
