Set up computations for quality of MD runs

globus-labs / cascade

Fast and reliable dynamic simulations by concurrently learning, auditing, and using surrogates

MIT License

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Open WardLT opened 1 month ago

WardLT commented 1 month ago

We need a quick way of determining whether an on-the-fly learning run recreates the correct dynamics:

[ ] Energy averages, which could be used in heat capacity or other equation-of-state fitting
[ ] Generate the various (P)RDFs to ensure the atomic structure is correct
[ ] Compute the diffusivity

miketynes commented 1 month ago

miketynes commented 3 weeks ago

Once we have diffusivity, might be good to see how blending affects the transition state