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acepotentials-tutorial

ase_local

ch413

Advanced Computational Chemistry module, University of Warwick

chem-test

Jupyter notebooks for teaching, review and vetting of material for different modules

coolvib

For a detailed documentation see

core-level-spec-tools

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

cube_tools

Python scripts to operate on cube files

deltascf-aims

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

deltascf_in_castep_manual

Manual pages for DeltaSCF and MolPDOS functionality in CASTEP

devicesafepytorch

A simple introduction to writing device-safe code in PyTorch.

dftbplus

DFTB+ general package for performing fast atomistic simulations

easybuild-easyconfigs

A collection of easyconfig files that describe which software to build using which build options with EasyBuild.

fhi-aims-delta-scf

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

hosted_notebooks

Publicly hosted interactive jupyter notebooks

hugo-academic-group

An academic group website theme for Hugo.

imolecule

An embeddable webGL molecule viewer and file format converter.

maurergroup.github.io

md_tian2

New version of the md_tian project

ml-gas-surface

Instructions and scripts for adaptive sampling for gas-surface dynamics

nbinteract

Create interactive webpages from Jupyter Notebooks

orbis

wxPython application for interactively investigating Simple Hückel Molecular Orbital (SHMO) systems.

px919

Interactive Jupyter notebooks on topics of computational chemistry

qm_playground

schnet-vdw

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

shmo

Simple Huckel Molecular Orbital Solver

slurmsubmission.jl

winak

For a detailed documentation, see: