Quantum Optimization of Crystal Structures (Part IIIB 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 should be previously predicted or experimental crystal structures and outputs QM optimized crystal geometries.

This floe does the following: optimization of crystal geometry and unit cell, and single point rescoring with a higher level of QM, needed for accurate ranking of crystal structures. At the end of this workflow for each structure lattice energy and sublimation enthalpies are computed.

Our approach is based on dimer expansion of crystal energy, which allows 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