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A library to calculate thermodynamic equilibria and plot phase diagrams in the (semi-)grand ensemble.

Scripts in Computaional Material Science.

Onsager coefficients for interstitial and vacancy-mediated diffusion

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Electron/X-ray ptychography and tomography/laminography

Code for automated fitting of machine learned interatomic potentials.

some scripts of SQS and SQDS

A command line tool written in Python/C++ for finding optimized SQS structures

An open-source Python library for identifying and screening potential stacking fault models in crystalline materials with planar disorder.

Multiple Scattering Theory code for first principles calculations

Open Source Dislocation Dynamics Simulation Framework and Libraries

Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.

More efficient and faster version of pyscal

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates a diffraction pattern and high-resolution TEM image, indexes diffraction spots, plots ste…

A collection of packages and tools for electron microscopy data analysis supported by the National Center for Electron Microscopy facility of the Molecular Foundry

ab initio Transmission Electron Microscopy

atomate2 is a library of computational materials science workflows

Open-source solver for phase field crystal type (PFC) type problems.

Generate random alloys and compute various properties

A GPU accelerated Python multislice slice code

Thermodynamics of solids in the quasiharmonic approximation.

pyiron - an integrated development environment (IDE) for computational materials science.

Statistical Mechanics on Lattices

Düsseldorf Advanced Material Simulation Kit (Read-only mirror)

Cellular automata code for alloy nucleation and solidification written with Kokkos for GPU utilization