Explore @maurergroup Open Source projects

MaurerGroup (@maurergroup)

maurergroup

Stars
16
Global Org. Rank 130,018 (Top 42 %)
Registered almost 7 years ago
Most used languages

Python
77.8 %

Jupyter Notebook
22.2 %
Location 🇬🇧 United Kingdom
Country Total Rank 27,376
Country Ranking

Jupyter Notebook
1,960

Python
6,975

PX919

Interactive Jupyter notebooks on topics of computational chemistry

Jupyter Notebook

deltascf-aims

An application to automate core level spectroscopy simulations in FHI-aims

CH413

Advanced Computational Chemistry module, University of Warwick

Jupyter Notebook

SchNet-vdW

ASE interface to perform dispersion-inclusive geometry optimizations with SchNet interatomic potentials

MaurerGroupDocs

fhi-aims-delta-scf

A collection of scripts to automate FOB and FOP calculations on the current implementation of FHI-aims

cube_tools

Python scripts to operate on cube files

qm_playground

core-level-spec-tools

A tool suite to assist in the automation of simulating core-level XPS and NEXAFS spectra for molecule-metal interfaces.

DeltaSCF_in_CASTEP_Manual

Manual pages for DeltaSCF and MolPDOS functionality in CASTEP