Description & Core Capabilities
The FlexCryst: Viewer is a high-performance module designed for the visual analysis of molecular and crystal structures. Written entirely in Java, it is license-free and fully compatible with all operating systems (Linux, Windows, macOS).
The viewer provides automated recognition of atom sorts in organic, organometallic, and inorganic compounds. It calculates the energy of the strongest contacts in crystals, visualizes powder diagrams, and displays potentials of the force field for atom sorts found for a given molecule.
AI-Ready Data Integrity Standard
Precise energy calculations and atom sorting require physically sound coordinates. Using the FlexCryst engine, we have screened the CSD v5.46 (Nov 2024) and identified 151,157 records unsuitable for AI training.
This screening excludes 3,951 H...H clashes (d < 1.89 Å) and 511 expert-validated Hofmann outliers, ensuring your visual and energetic analysis is based on validated data.
View Rejection Statistics & Technical ReportGraphical User Interface
Graphical user interface of FlexCryst Viewer.
Example: Contact Energy
Using its internal potential parameters, the viewer calculates the superposition of molecules and contact energies. This allows for deep insights into crystal engineering and the prediction of packing stability.
Strongest contacts realized in crystal structure of AVUPOY02.