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MaurerGroup

10 followers
Coventry, UK
http://warwick.ac.uk/maurergroup

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SchNet-vdW SchNet-vdW Public

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

Python 4 2
dfttoolkit dfttoolkit Public

A collection of python modules to handle DFT calculations

Python 5
deltascf-aims deltascf-aims Public

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

Python 6 1

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Showing 10 of 31 repositories

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

maurergroup/deltascf-aims’s past year of commit activity

Python 6 GPL-3.0 1 8 0 Updated Aug 7, 2025
dfttoolkit Public
A collection of python modules to handle DFT calculations

maurergroup/dfttoolkit’s past year of commit activity

Python 5 GPL-3.0 0 13 7 Updated Aug 4, 2025
LightMatter.jl Public
A package to simulate the electronic and temperature effects of light illumination on a metal.

maurergroup/LightMatter.jl’s past year of commit activity

Julia 2 MIT 0 0 2 Updated Aug 1, 2025
ACEfriction.jl Public Forked from ACEsuit/ACEfriction.jl
Machine Learning Friction Tensors with ACE

maurergroup/ACEfriction.jl’s past year of commit activity

Julia 0 MIT 3 0 0 Updated Apr 4, 2025
GSchNetTools Public
Analysis tools for ASE databases generated by G-SchNet

maurergroup/GSchNetTools’s past year of commit activity

Python 0 MIT 0 0 0 Updated Mar 19, 2025
PX919 Public
Interactive Jupyter notebooks on topics of computational chemistry

maurergroup/PX919’s past year of commit activity

Jupyter Notebook 6 1 0 0 Updated Jan 24, 2025
core-level-spec-tools Public
A tool suite to assist in the automation of simulating core-level XPS and NEXAFS spectra for molecule-metal interfaces.

maurergroup/core-level-spec-tools’s past year of commit activity

Python 1 1 0 0 Updated Jun 28, 2024
SlurmSubmission.jl Public

maurergroup/SlurmSubmission.jl’s past year of commit activity

Julia 0 MIT 1 0 0 Updated May 30, 2024
ase_local Public

maurergroup/ase_local’s past year of commit activity

Python 0 0 0 0 Updated May 3, 2024
ACEpotentials-Tutorial Public Forked from wcwitt/ACEpotentials-Tutorial

maurergroup/ACEpotentials-Tutorial’s past year of commit activity

Jupyter Notebook 0 MIT 2 0 0 Updated Sep 12, 2023

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