Code for automated fitting of machine learned interatomic potentials.

Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations

Modulated automation of cluster expansion based on atomate2 and Jobflow

This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution

A CLI tool for Molecular Dynamics pre- and post-processing, Meant to be used with Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS).

Domain ontology for atomistic and electronic modelling

Code and experiments accompanying our paper Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties at NeurIPS 2022

This repository contains the LAMMPS and python scripts created from the ground-up, along with the most important data, to conduct a thorough analysis of the Thermal Rectification (TR) in semi-stochastically generated atomistic models of polycrystalline graphene with graded grain size variation - using Molecular Dynamics & mapping of phonon modes.

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.