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MaurerGroup

9 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

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Showing 10 of 27 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 2 GPL-3.0 1 7 5 Updated Jul 1, 2024
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 2 0 0 Updated Jun 28, 2024
SlurmSubmission.jl Public Forked from jamesgardner1421/SlurmSubmission.jl

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 1 0 0 Updated Sep 12, 2023
ml-gas-surface Public Forked from wgst/ml-gas-surface
Instructions and scripts for adaptive sampling for gas-surface dynamics

maurergroup/ml-gas-surface’s past year of commit activity

Jupyter Notebook 0 MIT 1 0 0 Updated Aug 30, 2023
cube_tools Public
Python scripts to operate on cube files

maurergroup/cube_tools’s past year of commit activity

Python 1 1 0 0 Updated Mar 18, 2023
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 Feb 10, 2023
maurergroup.github.io Public

maurergroup/maurergroup.github.io’s past year of commit activity

0 0 0 0 Updated Feb 2, 2023
md_tian2 Public Forked from akandra/md_tian2
New version of the md_tian project

maurergroup/md_tian2’s past year of commit activity

Fortran 0 GPL-3.0 5 0 0 Updated Dec 30, 2022

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