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Multiple thermo estimators #12

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alongd opened this issue Apr 17, 2020 · 1 comment
Open

Multiple thermo estimators #12

alongd opened this issue Apr 17, 2020 · 1 comment
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@alongd
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alongd commented Apr 17, 2020

T3 should have multiple thermo estimators (ML?), and should quickly estimate thermo for all species in the model, flagging outliers (and recalculating them).
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alongd commented Apr 17, 2020

One possibility is rigging TorchANI (but it doesn't perform well for radicals)

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