Molecular Packing Core
Lattice Search
Exhaustive screening of millions of crystalline arrangements across massively parallelized HPC clusters to find all local minima.
Thermodynamic Ranking
Precise ranking of polymorph stability using dispersion-corrected DFT to account for subtle van der Waals interactions.
Risk Mitigation
Predicting "disappearing polymorphs" to de-risk manufacturing and ensure regulatory compliance in drug development.
Pharma Development Logic
| Phase | HPC Action | Outcome |
|---|---|---|
| Global Search | Lattice optimization across all 230 space groups on high-core-count nodes. | Packing Motif Library |
| Stability Run | Calculating vibrational entropy and Gibbs energy via GPU-Computing. | Thermodynamic Winner |
| Scale-Up Sync | Archiving crystal-solvent interface dynamics on Lustre storage. | Optimized Crystallization |