Crystal Math Floes - Documentation

• Finite temperature corrections
  • Force Field crystal entropy with a cluster expansion method
  • QM crystal entropy with a cluster expansion method (Part IV of CSP Protocol)
• Polymorph predictions
  • CIF Reader
  • Cost Estimate
  • Crystal RMSD Floe
  • Filtering of crystal structures based on powder spectrum
  • Force Field optimization of crystal structures in the dimer expansion approach
  • Loose quantum optimization of crystal structures (Part III of CSP Protocol)
  • Multi-level approach to conformer ensemble of crystal polymorphs (Parts I+II of CSP Protocol)
  • Polymorph Filtering based on IEFF Energies (Part II’ of CSP Protocol: Filtering)
  • Polymorph Search with IEFF Crystal Force Field (Part II of CSP Protocol: Generation and Filtering)
  • Psi4 Combined Tautomer and Torsion Sampling Conformer Floe
  • Psi4 QM Conformer Ensemble (Part I of CSP Protocol)
  • Quantum optimization of crystal structures (Part III of CSP Protocol)
  • Water Sampling Floe
• Solubility
  • Automated Force Field Solubility
  • Automated QM Solubility
  • Solubility