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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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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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LCH_Interfaces / DockOnSurf
MIT LicenseAutomatization for adsorbing molecules on surfaces and screening the different adsorption modes and molecular configurations.
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atomsandbits / atomsandbits
MIT Licenseatoms+bits is an open source, deep learning based chemical discovery platform. Self-host atoms+bits on your own servers, in a container, or on a cloud provider.
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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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ligmascraper / Ligma Scraper CLI
GNU General Public License v3.0 or laterA 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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A package, which models chemical compounds' isomers.
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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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New molecular representation based on Persistence Homology for chemical applications.
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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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Surface science tools for surface analysis techniques
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A work in progress as I learn Haskell. Ultimately I want it to come up with sane chemical reaction schemes for organic compounds.
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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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Theoretical Chemistry Jena / Quantum Chemistry / ConClusion
GNU Affero General Public License v3.0Cluster analysis of conformere ensembles
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