Bottom-up topology maker for LAMMPS

Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory

Toolkit using the Atomistic Simulation Environment (ASE)

Generate, naively, an atomic polycrystalline sample.

Build atomistic structures such as grain boundaries with Python

Input file writers and output file readers for the density functional theory code CASTEP.

A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.

Python tool to manipulate Gaussian cube files

A Python library for the easy implementation of atomistic Monte Carlo algorithms for simulations with LAMMPS.

ASD2VTK is a Python tool that enables the conversion of output data from UppASD simulations to VTK files for easy visualization and post-processing in Paraview.

Manipulation of molecules adsorbed on a substrate.

Grand canonical optimization of grain boundary phases.

A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials

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

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

A python interface for SIMPSON

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

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov