MATLAB pre-processor for constructing nanoglass structures from metallic-glass snapshots for molecular-dynamics simulations. Generates multi-grain Cu–Zr nanoglass datafiles for LAMMPS and OVITO analysis, including interface tagging for creep and deformation studies.

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

Wrapper around ASE Atoms object following the AtomsBase interface

Modular package for atomistic simulations based on Python.

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

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

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

Fully loaded atomistic modeling environment

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

Pick the most accurate DFT code for your chemical system

A Python toolkit for analyzing molecular and surface electrocatalysts in solvated and ion-rich environments

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.

Program to determine the minimal RMSD between two atomic configurations

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

Scripts related to the Alloy Theoretic Automated Toolkit

basic monte carlo and molecular dynamics

Atomistic spin dynamics for complex systems and stimuli

ASE-compatible calculator for DFTK