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blender-atomic-loader

cbf2h5

Simple python script to convert cbf files into an h5 file.

cdxml_extractor

Python code to parse a .cdxml file containing surface reactions

crystfel

Data processing and simulation for serial crystallography

crystfelparser

A python tool to parse the output of indexamajig

data-engineering-zoomcamp

Free Data Engineering course!

delfta

Δ-QML for medicinal chemistry

dh_water

LAMMPS input files to compute DH in water

fast-feedback-indexer

Develop an indexer for fast feedback in protein crystallography experiments

fast-indexer

A fast indexer

i-pi

i-PI: a universal force engine

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

kernel-tutorials

A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling

meta-exercises

ml-tutorials

Machine learning tutorials (PyTorch)

pamm

Tools for the Probabilistic Analysis of Molecular Motifs method

plumed2

Internal COSMO developments of PLUMED2

python-gitlab

Python wrapper for the GitLab API

scikit-cosmo

A collection of scikit-learn compatible utilities that implement methods developed in the COSMO laboratory

smiles2ase

snippets

spots2reciprocal

Script to transform a list of 2D Bragg rflection centroids to the reciprocal space

toolbox-3drdf

Toolbox

train-ml

Few useful tools to prepare rapidly PTMD simulations for i-PI from templates

willard-chandler

Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in slab geometry