Crystal Structure Predictions using Crystal Math Floes

These tutorials use benzoic acid as an example molecule. Running a full crystal structure prediction (CSP), as described in the main tutorial will cost about $1,150 (varying with current AWS pricing). The contribution to this cost is primarily due to Quantum crystal optimizations which are computationally expensive. Cutting down the number of optimizations performed can reduce the cost to less than $20, keep an eye out for the Cost Saving Options during each step of the tutorial.

The output from each step is available in “Organization Data” on Orion (see Tutorial Data on Orion). These results can be used to follow the analyze results sections of the tutorial without running a Floe.

• Introduction
  • Full List of Crystal Math Floes
  • Information about this Tutorial
  • Tutorial Data on Orion
• Main Floes in the CSP Protocol
  • Psi4 QM Conformer Ensemble (Part I of CSP Protocol)
  • Polymorph Search with IEFF Crystal Force Field (Part II of CSP Protocol: Generation and Filtering)
  • Loose Quantum Optimization of Crystal Structures (Part IIIA of CSP Protocol)
  • Quantum Optimization of Crystal Structures (Part IIIB of CSP Protocol)
• Additional Optional Floes
  • CIF Reader
  • Crystal RMSD Floe
  • Filtering of Crystal Structures based on Powder Diffraction Pattern
  • QM crystal entropy with a cluster expansion method (Part IV of CSP Protocol)
  • Force Field Optimization of Crystal Structures in the Dimer Expansion Search
  • Force Field Crystal Entropy with a Cluster Expansion Method
  • Automated QM Solubility
  • Automated Force Field Solubility
  • Solubility
  • Polymorph Filtering based on IEFF Energies (Part II’ of CSP Protocol: Filtering)
  • Psi4 Combined Tautomer and Torsion Sampling Conformer Floe
  • Water Sampling Floe
  • Cost Estimate