C

chemistry

Atomic Simulation Environment: A Python library for working with atoms

Periodic table for .NET

OpenMolcas is a quantum chemistry software package.

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

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

Remix of IO-Rodeo's colorimeter, reusing their cuvette holder and led-sensor hardware. This version runs on ESPs, offering basic control through buttons, and advanced control through a web UI, websockets, and serial.

Website for the Aubrey group at UT Austin

Utilities for computational catalysis.

Surface science tools for surface analysis techniques

Demo edition of the Sandboxels simulator for embedding on external sites.

Finite difference Hessians with ab initio methods

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.

Standalone aMC development repository, submodule'd to MESSy & caaba-mecca repositories (mirror)

Paj web Haitian Scientific Society a.

PyMolVis is a molecular viewing program to generate high quality renders of molecules

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

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

The go library of https://gitlab.com/ligmascraper

C function to create a chemical element Bitmap, with mass number, atomic number and charge being optional.