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1. FPS-SOAP FPS-SOAP Public

   FPS-SOAP is a set of scripts for efficient chemical dataset curation using Farthest Point Sampling (FPS) algorithm combined with Smooth Overlap of Atomic Positions (SOAP) descriptors.

   Python 3

2. DPA3-CHON DPA3-CHON Public

   Forked from deepmodeling/deepmd-kit

   This repository is the official code repository for the paper "General reactive machine learning potentials for CHON elements," providing the relevant DPA-3 models, usage instructions, and scripts.

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3. activate-learning activate-learning Public

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4. nequip nequip Public

   Forked from mir-group/nequip

   NequIP is a code for building E(3)-equivariant interatomic potentials

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5. pyGSM pyGSM Public

   Forked from ZimmermanGroup/pyGSM

   Thermal and photochemical reaction path optimization and discovery

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6. rmsd rmsd Public

   Forked from charnley/rmsd

   Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

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