Crystal Math Floes - Documentation

• Automated Force Field Solubility
• Automated QM Solubility
• CIF Reader
• Cost Estimation for Crystal Structure Prediction
• Crystal RMSD Floe
• Filtering of crystal structures based on powder spectrum
• Force Field crystal entropy with a cluster expansion method
• 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)
• QM crystal entropy with a cluster expansion method (Part IV of CSP Protocol)
• Quantum optimization of crystal structures (Part III of CSP Protocol)
• Solubility from Crystal Entropy and Enthalpy
• Water Sampling Floe