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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 thermodynamics and kinetics.

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espottesmith/MPcat

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MPcat

An interface between the Materials Project software suite and the SchrodingerPython API, designed to allow for high-throughput execution of Jaguarand AutoTS calculations for molecular thermodynamics and kinetics.

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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 thermodynamics and kinetics.

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