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FFCASP: A Massively Parallel Crystal Structure Prediction Algorithm

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 Journal of Chemical Theory and Computation 17, 2586 (2021).

Latest News

  • Similarity-based initial crystal structure prediction method (PNcsp) is available at github
  • Publication in Journal of Chemical Theory and Computation
  • HORIZON 2020 Grant – PEROSOLAR
  • PRACE DECI-16 Award
  • PAULING FILE – the largest inorganic compound database

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