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- mddatasetbuilder Public
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
- tongzhugroup.github.io Public
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- Chapter13-tutorial Public
- RMG-Py Public Forked from ReactionMechanismGenerator/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
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- 3D-Generative-SBDD Public Forked from luost26/3D-Generative-SBDD
đź’Š A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)