deepmd 开源项目推荐（7 个）

deepmodeling /deepmd-kit

多体势能表示和分子动力学的深度学习软件包

chenggroup /ai2-kit

一款面向复杂化学体系研究的命令行与 Python 工具包，融合人工智能 × 从头算方法。

deepmodeling /deepmd-gnn

DeePMD-kit plugin for various graph neural network models

demaxiya567 /deepmd-ugbo-scr

Companion code for Catal. Lett. 156(9) 2026: DFT → DeepMD → uncertainty-guided Bayesian optimization for SCR catalyst screening (9,726 DFT configurations, energy R² = 0.995, force R² = 0.963)

Hashan-Peiris /DeePMD-Codes

Automated scripts for DeePMD result plotting, testing, and outlier analysis in materials science.

aatyaa /HQDA

Hybrid-Quantum Dynamics Analysis: a zero-base framework for ferroelectric phase transitions in PbTiO3, coupling VASP DFT baselines with ab initio molecular dynamics and DeepMD potentials, plus finite-size scaling to extrapolate the transition temperature.

jsong1218 /Xtalate

Loss-aware converter for computational-chemistry file formats — reports what every conversion keeps, drops, or fabricates.