Tools related to IR spectra calculation in the doubly-harmonic approximation

Efficient And Fully Differentiable Extended Tight-Binding

Machine Learning model for molecular micro-pKa prediction

Main InChI repository

Bayesian optimization for ground state conformers

Translations for Avogadro app and libraries

Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.

Bayesian Optimization and Design of Experiments

Renderer for molecular nanotechnology

Emulating double-precision arithmetic on Apple GPUs

A scalable and versatile library to generate representations for atomic-scale learning

The Open Source Learning Management System for Companies

Fitting DFTB Hamiltonians to data.

pyPept: a python library to generate atomistic 2D and 3D representations of peptides

glyb is an experimental graphics API agnostic text rendering, text layout, and vector canvas library.

python code for the JUAMI potentiostat

Demo for pybind11 with Qt5

A conda-smithy repository for chemcoord.

All the resources I wish I knew when starting my PhD. This repository is aimed to be a living, constantly developing resource where everybody can contribute with new resources!

Quantum chemistry and solid state physics software package

Adds ActivityPub support to Discourse.

C++20 Cheminformatics Experiments

On-the-fly generator of space-group irreducible representations

Bayesian geometry optimization experiments

A python module for manipulating cartesian and internal coordinates.

github action to speedup building using ccache

Users and authentication management SaaS

automatic differentiation made easier for C++

Ribbon diagrams of proteins in #golang.

Publication quality path tracing in real time.