deepmd-train-dpa3
OfficialTrain high-accuracy DeePMD models with DPA3.
Education & Research#gpu#training#machine-learning#deepmd-kit#dpa3#materials-simulation#line-graph-series
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Train a DeePMD-kit model using the DPA3 descriptor to achieve high-accuracy neural potentials for large atomic systems across diverse chemical and material environments.
Core Features & Use Cases
- Supports training with the DPA3 descriptor on Line Graph Series (LiGS) for large atomic models.
- Handles multi-element datasets, configurable neighbor selection, and PyTorch-backed training.
- Use cases include developing transferable potentials for materials simulations and exploratory research.
Quick Start
Train a DPA3-based DeePMD-kit model by providing a prepared input.json to the dp --pt train command.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
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Please help me install this Skill: Name: deepmd-train-dpa3 Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#deepmd-train-dpa3 Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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