Modular package for atomistic simulations based on Python.

Master's Project on Geometric multigrid preconditioners for the Poisson problem using the deal.II FEM library

Scripts related to the General Utility Lattice Program

Program to determine the minimal RMSD between two atomic configurations

Wrapper around ASE Atoms object following the AtomsBase interface

An Atomistic Toolbox - A VUE.js app for having the most important parameters on your screen

Mechanical AFM (implementation based on Hapala et al., Phys. Rev. B, 90:085421, 2014)

Fully loaded atomistic modeling environment

Generate, naively, an atomic polycrystalline sample.

Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)

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.

Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.

codes and guides to generate the results used in the paper "AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations"

basic monte carlo and molecular dynamics

ASE-compatible calculator for DFTK

Scripts related to the Alloy Theoretic Automated Toolkit

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

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

Manipulation of molecules adsorbed on a substrate.

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