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Popular repositories

  1. ASAP ASAP Public

    ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

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  2. ML-in-chemistry-101 ML-in-chemistry-101 Public

    The course materials for "Machine Learning in Chemistry 101"

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    “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti

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  6. Compute-absolute-Gibbs-free-energy Compute-absolute-Gibbs-free-energy Public

    This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations using the thermodynamic integration method.

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