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

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

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

Tool to build force field input files for molecular simulation

Phonon anharmonicity analysis from molecular dynamics

LAMMPS interface for phonon calculations using phonopy

a python package for the interfacial analysis of molecular simulations

Gromacs to Lammps simulation converter

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

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

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.

Generating Deep Potential with Python

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

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

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.

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook

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