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Database of catalyst surfaces for input #74

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rwest opened this issue Apr 8, 2019 · 0 comments
Open

Database of catalyst surfaces for input #74

rwest opened this issue Apr 8, 2019 · 0 comments

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@rwest
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rwest commented Apr 8, 2019

The database could contain

  1. binding energies (C,H,O,N)
  2. surface site densities

for each surface, like

  1. Pt(111)
  2. Pt(211)
  3. Ni(111) etc.

These could be extracted from SUNCAT, or calculated by us from scratch (more consistent).

The choice of metal in the SMILES strings could be updated to match (see #53)
@rwest rwest closed this as completed Apr 8, 2019
@rwest rwest reopened this Apr 8, 2019
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