atomistic-modelling

There are 10 repositories under atomistic-modelling topic.

  • autoatml/autoplex

    Code for automated fitting of machine learned interatomic potentials.

    Language:Python5241069

  • MorrowChem/RingsStatisticsMatter.jl

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

    Language:Julia12112

  • CederGroupHub/WFacer

    Modulated automation of cluster expansion based on atomate2 and Jobflow

    Language:Python11241

  • sedaoturak/Quantum_Espresso_Colab

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

    Language:Jupyter Notebook9213
  • KIMERA

    hegoimanzano/KIMERA

    KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution

    Language:C++8303

  • JovinRyan/OpenLAMMPSToolbox

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

    Language:C++3100

  • simantalahkar/poly-tr-mechanism

    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.

    Language:Python3201

  • emmo-repo/domain-atomistic

    Domain ontology for atomistic and electronic modelling

    Language:Python2322

  • shuix007/EIP4NNPotentials

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

    Language:Python2300

  • karpathyan/ASD2VTK

    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.

    Language:Python1101