DP-GEN (Deep Generator) is a software written in Python, delicately designed to generate a deep learning based model of interatomic potential energy and force field. DP-GEN is dependent on DeepMD-kit, dpdispatcher and dpdata. With highly scalable interface with common softwares for molecular simulation, DP-GEN is capable to automatically prepare scripts and maintain job queues on HPC machines (High Performance Cluster) and analyze results.

If you use this software in any publication, please cite:

Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E, DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, Computer Physics Communications, 2020, 107206.

• Check out https://docs.deepmodeling.com/projects/dpgen/en/latest/ to learn more about DP-GEN.

Highlighted features

• Accurate and efficient: DP-GEN is capable to sample more than tens of million structures and select only a few for first principles calculation. DP-GEN will finally obtain a uniformly accurate model.
• User-friendly and automatic: Users may install and run DP-GEN easily. Once successfully running, DP-GEN can dispatch and handle all jobs on HPCs, and thus there's no need for any personal effort.
• Highly scalable: With modularized code structures, users and developers can easily extend DP-GEN for their most relevant needs. DP-GEN currently supports for HPC systems (Slurm, PBS, LSF and cloud machines ), Deep Potential interface with DeePMD-kit, MD interface with LAMMPS, Gromacs and ab-initio calculation interface with VASP, PWSCF, CP2K, SIESTA and Gaussian, Abacus, PWMAT, etc . We're sincerely welcome and embraced to users' contributions, with more possibilities and cases to use DP-GEN.

Code structure and interface

• dpgen:
  • data: source codes for preparing initial data of bulk and surf systems.
  • generator: source codes for main process of deep generator.
  • auto_test : source code for undertaking materials property analysis.
  • remote and dispatcher : source code for automatically submitting scripts, maintaining job queues and collecting results. Notice this part has been integrated into dpdispatcher.
  • database : source code for collecting data generated by DP-GEN and interface with database.
• examples : providing example JSON files.
• tests : unittest tools for developers.

Command line interface

dpgen is a convenient script that uses DeepGenerator to prepare initial data, drive DeepMD-kit and analyze results. This script works based on several sub-commands with their own options. To see the options for the sub-commands, type “dpgen sub-command -h”.

usage: dpgen [-h]
             {init_surf,init_bulk,auto_gen_param,init_reaction,run,run/report,collect,simplify,autotest,db}
             ...

Sub-commands:

• init_bulk : Generating initial data for bulk systems.
• init_surf : Generating initial data for surface systems.
• init_reaction : Generating initial data for reactive systems.
• run : Main process of Deep Generator.