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  1. MPcat MPcat Public

    An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynam…

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    deLIBErate is a repository of code to assist in the use and analysis of the Lithium-Ion Battery Electrolyte (LIBE) dataset.

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    SOMaTICS: Swarm Optimization of Minima and Transition-states In Chemical Systems

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    Code and data for a benchmark study of hydrolysis energy barriers using density functional theory

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    Thermal and photochemical reaction path optimization and discovery

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