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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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Yann Pouillon / GAUFRE
Mozilla Public License 2.0GAUssian Fitting of Radial Entities.
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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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Theoretical Chemistry Jena / Chemix
GNU General Public License v3.0 onlyPortable and performant packaging of computational chemistry apps, libraries and tools with Nix.
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