FlexCryst: A Force Field Based Suite for Computational Crystallography

Lattice Energy Evaluation & Solid-State Reactivity

The core analytical engine for the thermodynamic ranking of structural candidates. Utilizing the FlexCryst-DMT Force Field, this module performs rigorous gradient-based optimization to relax atomic coordinates to their local minima on the potential energy surface.

Predicting Co-Crystallization: Beyond simple ranking, the engine enables the prediction of chemical reactions between solids. It is engineered for extreme complexity, validated to rank systems with up to 50 independent molecules in the asymmetric unit—a technology successfully deployed for major pharmaceutical companies.

De Novo Crystal Structure Prediction (CSP)

Enables the blind prediction of crystal packings for rigid organic, organometallic, and inorganic compounds starting solely from the molecular diagram. The module features the FlexCryst-DMT Force Field as a high-performance default, ensuring immediate reliability across a wide range of chemical classes.

Thermodynamic Precision: While the default library is ready-to-use, potentials can be further tailored with the Optimize Potentials module. By identifying the global minima on the free-energy surface, Prediction provides a powerful platform for polymorph screening and the discovery of novel multi-component materials.

Custom Force Field Engineering

While FlexCryst provides a robust default library, this module allows users to derive or tailor-fit the FlexCryst-DMT Force Field to specific research needs. By screening up to a million crystal structures, it extracts statistically robust potentials refined through a four-stage thermodynamic protocol.

This enables the creation of specialized potentials for unique chemical spaces, ensuring that the thermodynamic ranking in the Score and Prediction modules is always optimized for the highest possible accuracy.