C

chemistry

OpenMolcas is a quantum chemistry software package.

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

Atomic Simulation Environment: A Python library for working with atoms

The Uncertain Machine is an open-source, AI-powered scientific simulation platform where players learn by interacting directly with dynamic models of reality. Instead of memorizing facts, users explore physics, biology, chemistry, and complex systems through experimentation, curiosity, and play. Built for all ages and skill levels, it adapts explanations in real time, turning every interaction into a discoverable, replayable learning experience where science is something you do, not something you read. https://roxanneardary.com/the-uncertain-machine/

Website for the Aubrey group at UT Austin

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

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

Utilities for computational catalysis.

Periodic table for .NET

Set of scripts to perform a global optimisation study of Fe-containing silicate nanoclusters. This project contains utilities to perform the global optimisation studies themselves, as well as tools for results post-processing, organization and interpretation.

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

Programatically represent a chemical element of the periodic table of elements.

Remix of IO-Rodeo's colorimeter, reusing their cuvette holder and led-sensor hardware. This version runs on ESP32s, offering basic control through buttons, and advanced control through a web UI, websockets, and serial.

Library and tools for parsing, mapping, and validating reaction notation.

A high-performance chemistry public API to render SMILES strings into SVG.

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

The project provides two LCAO-based Fortran codes for evaluating the electronic energies of the H2+ ion using either 1s STOs or their STO–NG Gaussian expansions. Together, they allow exploration of basis-set effects, potential energy surfaces, and electron density along the internuclear axis.

A Fortran program that performs a Monte Carlo simulation to study the interaction and equilibrium behavior of two water molecules using atomistic potentials and periodic boundary conditions.

Surface science tools for surface analysis techniques

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