Machine Learning Computational Chemistry Lab

This is the group repo of Jingbai Li's lab at Hoffmann Institute of Advanced Materials in Shenzhen.

代表作品 / 项目

PyRAI2MD-hiam⭐ 24Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics
equiformer_v3⭐ 0EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers
GroupIdea-Front⭐ 0GroupIdea frontend for weekly research reflections
geodesic-interpolate⭐ 0Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
PyRAI2MD_publications⭐ 0This repo stores the training data and models for publications

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