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asann

Anisotropically corrected Solid-Angle based Nearest-Neighbors identification

chemcat

Concatenate chemical structures easily

chemopt

Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.

cp2k

Quantum chemistry and solid state physics software package (with ALMO for metals (i.e. S-ALMO, or mixed-state ALMO) patch)

distancedistributiondescriptors

Smeared radial distribution 3D descriptors

divers

Just some stuff I could need one day

gauss-jordan_gf2

Forward and backward Gauss-Jordan elimination steps in GF(2) for Python3

goset

Symlink bookmark manager for Bash

grrmlog_parser

hyperview

Intuitive and lightweight Hyperspectral Raman microscopy viewer

mgl

WebGL molecule viewer

pyenergydiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

rank-greville

Recursive least squares solver in Python3, based on rank-decomposition and inspired by Greville's algorithm

roc-calculator-for-moe-docking

Very basic Python 3 script computing and displaying ROC properties (curve, AUC) from MOE docking database in .txt format

rollpy

Python module to handle discrete random variables

schnetzblpack

SchNetZBLPack - SchNet made convenient, now with ZBL correction