C

chemistry

Atomic Simulation Environment: A Python library for working with atoms

The game that teaches theoretical chemistry with all the fun of a Crazy-Golf course.

A work in progress as I learn Haskell. Ultimately I want it to come up with sane chemical reaction schemes for organic compounds.

OpenMolcas is a quantum chemistry software package.

The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

atoms+bits is an open source, deep learning based chemical discovery platform. Self-host atoms+bits on your own servers, in a container, or on a cloud provider.

A tool to render mol and sdf files to OpenSCAD

A bunch of markdown notes for GCSE revision topics.

Jupyter Notebook working out the HF-Method for H2 with STO-3G - also a (quite steep) python primer.

https://chem-order-quiz.netlify.com/ chemical elements ordering quiz

This program uses the unit cell to generate a cuboid of the SiO2 structure.

Surface science tools for surface analysis techniques

A package, which models chemical compounds' isomers.

NX is a general-purpose program package for simulating the dynamics of electronically excited molecules and molecular assemblies.

New molecular representation based on Persistence Homology for chemical applications.

Website for the Aubrey group at UT Austin

A small python based peak finding program. Originally based off of work carried out at Brookhaven National Labs with the Gas Phase Molecular Dynamics group using transient absorbance spectroscopy.

ChemDataReader is a flexible python framework for reading and converting chemical data originating from webservers, including metadata and semantics.

Cluster analysis of conformere ensembles

Automatization for adsorbing molecules on surfaces and screening the different adsorption modes and molecular configurations.