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MaurerGroup

7 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

ase_local Public

Python 0 0 0 0 Updated May 3, 2024
deltascf-aims Public
An application to automate core level spectroscopy simulations in FHI-aims

Python 2 GPL-3.0 1 8 5 Updated Apr 29, 2024
SlurmSubmission.jl Public Forked from jamesgardner1421/SlurmSubmission.jl

Julia 0 MIT 1 0 0 Updated Dec 16, 2023
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.

Python 1 2 0 0 Updated Dec 8, 2023
ACEpotentials-Tutorial Public Forked from wcwitt/ACEpotentials-Tutorial

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

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

Python 1 1 0 0 Updated Mar 18, 2023
PX919 Public
Interactive Jupyter notebooks on topics of computational chemistry

Jupyter Notebook 5 1 0 0 Updated Feb 10, 2023
maurergroup.github.io Public

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

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

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