This repo house all the input/output files for most of the DFT calculations conducted in the paper: "Spin-informed universal graph neural networks for simulating magnetic ordering"

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

OptiMic: A tool to generate optimized polycrystalline microstructures for materials simulations. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S23527…

Microstructure Characterization and Reconstruction in Python

Microstructure modeling, mesh generation, analysis, and visualization.

LaTeX Template for DFG Proposals

A LaTeX template for a basic DFG (Deutsche Forschungsgemeinschaft, German Research Foundation) grant proposal.

First-principles statistical mechanical software for the study of multi-component crystalline solids

The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.

Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.

Graphics Processing Units Molecular Dynamics

An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows including perturbation, active learning, single-point energy …

Adobe Illustrator scripts

Tutorials related to GPUMD

A Python package for tight-binding model calculations in altermagnets.