chemistry

Atomic Simulation Environment: A Python library for working with atoms

OpenMolcas is a quantum chemistry software package.

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

https://umbrellaleaf5.github.io/DrugDesign_data_analysis/

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

Utilities for computational catalysis.

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

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.

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.

Cluster analysis of conformere ensembles

A command line interface for https://gitlab.com/ligmascraper/ligma

Utilities for handling chemical stoichiometries

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

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

DFT calculations in Orca for the assignments in the MQT I course.

This program solves the Evaluation Exercises for the course TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO in the EMTCCM.