Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates

LoQI: Low Energy QM Informed Conformer Generation

The simple testing framework

Implementation of the PV computation as a standalone library

Message Passing Neural Networks for Molecule Property Prediction

Light-weight tight-binding framework

Standalone implementation of the GFN0-xTB method (https://doi.org/10.26434/chemrxiv.8326202.v1)

https://crest-lab.github.io/crest-docs/

auto-formatter for modern fortran source code

TM control file generation

The official documentation for the kallisto software package.

CREST - A program for the automated exploration of low-energy molecular chemical space.

Semiempirical Extended Tight-Binding Program Package