AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with SvelteKit frontend and FastAPI Python backend. Drives VASP, ORCA, CP2K, QE, GPAW, DFTB+, SIESTA, LAMMPS.

A machine learning environment for atomic-scale modeling in surface science and catalysis.

Tools for the creation of reaction energy diagrams

Python tools for automating routine tasks encountered when running quantum chemistry computations.

yadg: yet another datagram

Pynta - an automated workflow for reaction path exploration on metallic surfaces

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion

Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and transition states on monometallic surfaces.

A SKOS Vocabulary for the Catalysis Disciplines by NFDI4Cat & Friends

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.

LLM-powered scientific PDF data extraction tool for chemistry and chemical engineering literature.

Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models

Computational High-Entropy Alloy Tools

HTMACat-kit

PyCatKin is a class-based Python toolset for catalysis kinetics calculations. It includes modules for energy span analysis and mean-field microkinetic modelling with ideal reactor models.

Versatile toolkit designed to simplify the preparation and analysis of Kinetic Monte Carlo (KMC) simulations with Zacros.

Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group

A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.