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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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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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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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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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Surface science tools for surface analysis techniques
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Jacob Vogler / SiO2-Structure-Genatator
GNU General Public License v3.0 or laterThis program uses the unit cell to generate a cuboid of the SiO2 structure.
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Leopold Lindenbauer / Hartree-Fock Tutorial
MIT LicenseJupyter Notebook working out the HF-Method for H2 with STO-3G - also a (quite steep) python primer.
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