Crystal Math Floes - Documentation

• Automated Force Field Solubility
• Automated QM Solubility
• CIF Reader
• Cost Estimation for Crystal Structure Prediction
• Crystal RMSD Deduplication Floe
• Crystal RMSD Floe
• Filtering of Crystal Structures Based on Powder Diffraction Pattern
• 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 IIIA 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 IIIB of CSP Protocol)
• Solubility from Crystal Entropy and Enthalpy
• Water Sampling Floe