Pinned Loading

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 5

2. deepmd-kit deepmd-kit 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.

   Python 4 1

3. autoCG autoCG Public

   Forked from kyunghoonlee777/autoCG

   Automated Complex Generator

   Python 1 1

4. yarp yarp Public

   Forked from Savoie-Research-Group/yarp

   Object-oriented refactoring of the YARP package

   Python