Laboratory of Computational Chemistry and Biochemistry - EPFL

ab initio MD methods based on DFT (cpmd) and their application, adaption and extension to systems of chemical and/or biological interest.

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metal-site-predictionmetal-site-predictionPublic
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mdmc-2020mdmc-2020Public
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mdmc-public Public
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Jupyter Notebook 1MIT 1 0 0 UpdatedMar 9, 2025
allmetal3d-chimerax-plugin Public
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Python 1MIT0 0 0 UpdatedFeb 7, 2025
allmetal3d Public
Metal and Water prediction
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JavaScript 4MIT0 0 0 UpdatedFeb 5, 2025
iesm-public Public
Student Version of the Introduction to Electronic Structure course notebooks
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Jupyter Notebook 5 1 1 0 UpdatedDec 9, 2024
metal-site-prediction Public
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Jupyter Notebook 38 8 1 0 UpdatedJan 10, 2024
packed_dna_8oxog Public
Data for NCP QM/MM MD with 8oxoguanine defects
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Jupyter Notebook00 0 0 UpdatedOct 30, 2023
evolve Public
Genetic Algorithm Toolbox for Protein and Enyzme Design
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Python 2GPL-3.00 0 0 UpdatedMar 27, 2023
perovskites-distortions Public
Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites
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Python 6MIT 2 0 0 UpdatedJun 17, 2022
lab-olympics Public
Comp Chem Lab Olympics
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00 0 0 UpdatedNov 18, 2021
mdmc-2020 Public
Repository for the Molecular Dynamics and Monte Carlo Course
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Jupyter Notebook 20 0 0 UpdatedMay 10, 2021