A deep learning package for many-body potential energy representation and molecular dynamics

About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Tool to build force field input files for molecular simulation

Phonon anharmonicity analysis from molecular dynamics

RadonPy is a Python library to automate physical property calculations for polymer informatics.

a python package for the interfacial analysis of molecular simulations

A Python library and command line interface for automated free energy calculations

LAMMPS interface for phonon calculations using phonopy

A project (and object) for storing, manipulating, and converting molecular mechanics data.

Gromacs to Lammps simulation converter

A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

LAMMPS plugin for AiiDA

针对开源模拟软件Lammps导出的数据文件，个人采用Python脚本进行数据处理并科研绘图，并取得相关的论文成果。

Provides some useful information and the LAMMPS input files to model a polymer-metal interface.

Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages

(NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.

Generating Deep Potential with Python