Calculation of Adsorbtion energies under applied potential

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Hi OCP team.

I have a few questions that so far,

  1. I am trying to figure if there is a thumb rule or a way of approach to set the parameters for the ML relaxations and what does these affect in the execution of the code. My ML relaxations are always atleast digit off from the ones i run in the OCP demo GUI. ( I used the same GEMNET_OC checkpoint)
  • No of sites
    *fmax
    *steps

  1. Is there any way to run ML relaxations of a system which already has an applied potential on it. ( eg ORR on a mp-126 Pt slab with an applied potential of +/- x eV)

  2. Can I save the final trajectory and if so can you reccomend any python material visualisation codebases that I can use to plot. suggestions for any 3d visualiztions are very appreciated.(the 3d visualisation in the ocp demo looks spectacular)

Thank you so much for the forum and the project

  • Felix