Crystal Math Floes - Documentation¶
- Finite temperature corrections
- 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