DFT

A web service that computes electronic and phononic band structures.

Library for TDDFT numerical simulations on HPC and GPUs

PyMBXAS: Python-based MBXAS implementation

Automatization for adsorbing molecules on surfaces and screening the different adsorption modes and molecular configurations.

A simple plane wave density functional theory Python code.

Supplementary material to the E-PZ-SIC manuscript.

Microkinetic modeling package for heterogeneous catalysis (both thermal and electro-catalytic systems).

A small collection of quantum chemical benchmarks for eminus with various purposes.

Optimize meshes for quantum chemistry calculations.

A package for finding minimum energy path and transition state, for FHI-aims (https://fhi-aims.org/): This project aims to provide an all-in-one package for various flavours of the chain of states methods for finding the minimum energy path(MEP). Currently the nudged elastic band method (NEB), the string method, and the growing string method are included. Originally developed by Yingyu Yao ( https://github.com/yingyuyao/aimsChain )

providing automated workflow for materials simulation like electronic structure, md, fem.

GPAW Tutorial with ASE, for surface catalysis and X-ray spectroscopy calculations.