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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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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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ligmascraper / ligma Go library
MIT LicenseThe go library of https://gitlab.com/ligmascraper
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ligmascraper / Scraper CLI
MIT LicenseA command line interface for https://gitlab.com/ligmascraper/ligma
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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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Terence Tsang / stoichiometry-utils
MIT LicenseUtilities for handling chemical stoichiometries
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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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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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