Loose Quantum Optimization of Crystal Structures (Part IIIA of CSP Protocol)

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Solution-based/Formulation

  • Role-based/Formulation Scientist

  • Product-based/Crystal Structure Prediction

  • Task-based/Crystal Structure Prediction


This Floe is the third part of the CSP protocol developed by OpenEye. The input for this Floe should include details for already predicted crystal structures, such as the output from Polymorph Search with IEFF Crystal Force Field (Part II of CSP Protocol: Generation and Filtering).

Each input crystal structure is loosely QM optimized. Our approach is based on dimer expansion of crystal energy, which allows for massive parallelization of the computation, and significant reduction of wall clock time.

Promoted Parameters

Title in user interface (promoted name)

  • Failed Quantum Dimers Calculations (failure) type: dataset_out: Dataset containing records with (failed) QM Dimer energy calculations.
    Default: failure
  • Input Crystal Structures (in) type: data_source: Dataset containing input records with crystal structures information in the form of CIF files.
  • QM Optimized and Rescored Crystal Structures (out) type: dataset_out: Resulting dataset containing records with QM optimized crystal structures in the CIF format.
    Default: qm_optimized