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/

Utilities for computational catalysis.

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

Utilities for handling chemical stoichiometries

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

GAUssian Fitting of Radial Entities.

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.

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.

New molecular representation based on Persistence Homology for chemical applications.

A tool to render mol and sdf files to OpenSCAD

Surface science tools for surface analysis techniques

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