deepmd-train-se-e2-a
OfficialTrain DeePMD-kit models with SE_E2_A.
Education & Research#gpu#training#molecular-simulation#deepmd-kit#descriptor-se_e2_a#deep-potentials
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Train a DeePMD-kit model to learn a classical deep potential for a specified system using the SE_E2_A descriptor and PyTorch backend.
Core Features & Use Cases
- Prepare training input.json in the DeePMD format (type_map, data, and network configuration).
- Run training with dp --pt train and monitor learning curves.
- Freeze the trained model to a .pth file and optionally test it with dp test.
Quick Start
Prepare training data paths and element types, then instruct the agent to generate a complete input.json and start training with dp --pt train.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
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Please help me install this Skill: Name: deepmd-train-se-e2-a Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#deepmd-train-se-e2-a Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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