MaurerGroup (@maurergroup)
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Top repositories

1

PX919

Interactive Jupyter notebooks on topics of computational chemistry
Jupyter Notebook
5
star
2

deltascf-aims

An application to automate core level spectroscopy simulations in FHI-aims
Python
2
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3

CH413

Advanced Computational Chemistry module, University of Warwick
Jupyter Notebook
2
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4

SchNet-vdW

ASE interface to perform dispersion-inclusive geometry optimizations with SchNet interatomic potentials
Python
2
star
5

MaurerGroupDocs

1
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6

fhi-aims-delta-scf

A collection of scripts to automate FOB and FOP calculations on the current implementation of FHI-aims
Python
1
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7

cube_tools

Python scripts to operate on cube files
Python
1
star
8

qm_playground

Python
1
star
9

core-level-spec-tools

A tool suite to assist in the automation of simulating core-level XPS and NEXAFS spectra for molecule-metal interfaces.
Python
1
star
10

DeltaSCF_in_CASTEP_Manual

Manual pages for DeltaSCF and MolPDOS functionality in CASTEP
Python
1
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