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/watch?v=2-XHeC8gbeY
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
A Python library and command line interface for automated free energy calculations
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Generating Deep Potential with Python
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.
Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
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.
Interatomic potential creating using DFT training data.
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