maurergroup/core-level-spec-tools

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Created almost 2 years ago
Updated 5 months ago

maurergroup/core-level-spec-tools

maurergroup

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

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

DeltaSCF_in_CASTEP_Manual

Manual pages for DeltaSCF and MolPDOS functionality in CASTEP