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Achievement: YOLO

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Achievement: YOLO

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  1. RMLP-for-OMCat RMLP-for-OMCat Public

    The initial guess of the transition state structures and the RMLP-driven transition state optimization source code mentioned in the "Accelerating Transition State Search and Ligand Screening for Or…

    HTML 9

  2. kaipai-ren/DeePEST-OS kaipai-ren/DeePEST-OS Public

    Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.

    14

  3. Gauoptimizer-MLPs-interface Gauoptimizer-MLPs-interface Public

    Python Interface of Gaussian optimizer using MLIPs as calculator.

    Python 2

  4. webbv webbv Public

    A Buried Volume Web Calculator based on Morfeus.

    Python 2