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ase / ase
GNU Lesser General Public License v2.1 onlyAtomic Simulation Environment: A Python library for working with atoms
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Terence Tsang / stoichiometry-utils
MIT LicenseUtilities for handling chemical stoichiometries
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Molcas / OpenMolcas
GNU Lesser General Public License v2.1 onlyOpenMolcas is a quantum chemistry software package.
The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.
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A command line interface version of a tool of the same name that used to be on my website. It connects to https://www.sigmaaldrich.com allowing you to search for a chemical and pull safety- and other relefant information off their site, in order to make labelling chemicals in the hobby lab less tedious.
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OpenLab / ScientificData / ChemDataReader
MIT LicenseChemDataReader is a flexible python framework for reading and converting chemical data originating from webservers, including metadata and semantics.
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Light and Molecules / Newton-X
GNU General Public License v3.0 or laterNX is a general-purpose program package for simulating the dynamics of electronically excited molecules and molecular assemblies.
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Theoretical Chemistry Jena / Quantum Chemistry / ConClusion
GNU Affero General Public License v3.0Cluster analysis of conformere ensembles
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András Wacha / gmxbatch
BSD 3-Clause "New" or "Revised" LicensePython scripting for molecular dynamics simulation using GROMACS
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LCH_Interfaces / DockOnSurf
MIT LicenseAutomatization for adsorbing molecules on surfaces and screening the different adsorption modes and molecular configurations.
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Sergey Gromov / aMC
GNU General Public License v3.0 or laterStandalone aMC development repository, submodule'd to MESSy & caaba-mecca repositories (mirror)
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DFT calculations in Orca for the assignments in the MQT I course.
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This program solves the Evaluation Exercises for the course TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO in the EMTCCM.
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Eisen Gross / peakfind
BSD 3-Clause "New" or "Revised" LicenseA 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.
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New molecular representation based on Persistence Homology for chemical applications.
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