Page Comparison

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Use Gemmi to handle dataset

•  PDB Chemical Component Dictionary (CCD)
  - Brent started,
•  download and filter (Brent)
•  Submit dataset
  figure to out what's going on with our PDB dataset, all issues are SCF convergence
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•  tmQM [paper, dataset] (which sources from CSD) - 86K transition metal complexes
  Utilize this existing dataset to begin testing out NNP strategy regarding encoding spin state all spin states = 0.
  Currently being worked with by Chodera lab, should get into QCArchive at some level
•  Crystallography Open Database (COD) – CC0 licensed
•  CSD (cambridge strucural database) filtered for stable small molecules, size, elements
  might need to discuss release of subset as open data
  Look for structures neglected by tmQM of interest?
•  MPtrj: Materials Project Trajectory Dataset

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