NEP_CPU
C++ implementation of NEP potentials, providing interfaces for many Python packages and LAMMPS.
Calorine
Provides Python interface for NEP, used for calculation and analysis of various properties.
NepTrainKit
Toolkit focused on NEP training dataset manipulation and visualization, providing an intuitive GUI.
GPUMDkit
Pre-processing and post-processing toolkit designed for GPUMD, providing a user-friendly CLI.
GPUMD-Wizard
ASE-based material structure processing software capable of automating property calculations and calling GPUMD.
PySED
Efficient tool for analyzing phonon dynamics and thermal transport, supporting spectral energy density calculation.
mdapy
Simple and efficient Python MD analysis library, supporting multiple formats and parallel computing.
PyNEP
Python interface for NEP potentials, supporting ASE calculators and various analyses.
gpyumd
Python interface for GPUMD, assisting in generating input files and processing output data.
somd
MD package for SIESTA, integrating NEP interface and active learning.
NepTrain
NEP automated training toolkit, integrating VASP/GPUMD workflow and active learning.
Core developers listed in the bottom right corner of each card