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

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

Modular package for atomistic simulations based on Python.

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

Generate, naively, an atomic polycrystalline sample.

Library for handling atomistic graph datasets focusing on transformer-based implementations. It provides utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations.

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.)

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"

Scripts related to the Alloy Theoretic Automated Toolkit

Solve the d2min field of two configurations

basic monte carlo and molecular dynamics

ASE-compatible calculator for DFTK

A Kinetic Monte Carlo super-Lattice code designed to simulate with atomic resolution the kinetics of processes (e.g., PVD, CVD, laser annealing) involving elements, alloys and compounds characterized by the sp3 bond symmetry.