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1

GenX

X-Ray and Neutron Reflectivity Modeling

GenX is a scientific program to refine x-ray refelcetivity, neutron reflectivity and surface x-ray diffraction data using the differential evolution algorithm. GenX is very modular and highly extensible and can be used as a general fitting program.

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Downloads: 73 This Week

Last Update: 2026-06-15
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2

ChemCrow

Chemcrow

ChemCrow is an AI-powered framework designed to assist in chemical research and discovery. It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development.

Downloads: 17 This Week

Last Update: 2025-02-25
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3

TheoDORE

Theoretical Density, Orbital Relaxation and Exciton analysis

...TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used for a wide range of excited state methods (MR-CI, ADC, CC, TDDFT). It is written in a modular fashion to allow for an easy extension of these capabilities. Code development moved to github: https://github.com/felixplasser/theodore-qc

Downloads: 2 This Week

Last Update: 2022-08-31
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4

orbkit (Moved to Github)

A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum

...If you use orbkit in your work, please cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. Comput. Chem. 2016, DOI: 10.1002/jcc.24358. orbkit's documentation can be found at http://orbkit.github.io/

Downloads: 0 This Week

Last Update: 2017-09-04
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