Pinned Repositories
CH413
Advanced Computational Chemistry module, University of Warwick
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
dfttoolkit
A collection of python modules to handle DFT calculations
fhi-aims-delta-scf
A collection of scripts to automate FOB and FOP calculations on the current implementation of FHI-aims
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
MaurerGroup's Repositories
maurergroup/PX919
Interactive Jupyter notebooks on topics of computational chemistry
maurergroup/SchNet-vdW
ASE interface to perform dispersion-inclusive geometry optimizations with SchNet interatomic potentials
maurergroup/CH413
Advanced Computational Chemistry module, University of Warwick
maurergroup/deltascf-aims
An application to automate core level spectroscopy simulations in FHI-aims
maurergroup/core-level-spec-tools
A tool suite to assist in the automation of simulating core-level XPS and NEXAFS spectra for molecule-metal interfaces.
maurergroup/cube_tools
Python scripts to operate on cube files
maurergroup/DeltaSCF_in_CASTEP_Manual
Manual pages for DeltaSCF and MolPDOS functionality in CASTEP
maurergroup/dfttoolkit
A collection of python modules to handle DFT calculations
maurergroup/fhi-aims-delta-scf
A collection of scripts to automate FOB and FOP calculations on the current implementation of FHI-aims
maurergroup/qm_playground
maurergroup/ACEpotentials-Tutorial
maurergroup/ase_local
maurergroup/CHEM-TEST
Jupyter notebooks for teaching, review and vetting of material for different modules
maurergroup/coolvib
For a detailed documentation see
maurergroup/DeviceSafePyTorch
A simple introduction to writing device-safe code in PyTorch.
maurergroup/hosted_notebooks
Publicly hosted interactive jupyter notebooks
maurergroup/hugo-academic-group
An academic group website theme for Hugo.
maurergroup/nbinteract
Create interactive webpages from Jupyter Notebooks
maurergroup/SlurmSubmission.jl
maurergroup/dftbplus
DFTB+ general package for performing fast atomistic simulations
maurergroup/easybuild-easyconfigs
A collection of easyconfig files that describe which software to build using which build options with EasyBuild.
maurergroup/imolecule
An embeddable webGL molecule viewer and file format converter.
maurergroup/maurergroup.github.io
maurergroup/md_tian2
New version of the md_tian project
maurergroup/ml-gas-surface
Instructions and scripts for adaptive sampling for gas-surface dynamics
maurergroup/Orbis
wxPython application for interactively investigating Simple Hückel Molecular Orbital (SHMO) systems.
maurergroup/SHMO
Simple Huckel Molecular Orbital Solver
maurergroup/winak
For a detailed documentation, see: