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Tools Overview

Crystalyse integrates several powerful computational chemistry tools to enable autonomous materials design.

Available Tools

SMACT

Semiconducting Materials by Analogy and Chemical Theory - Composition generation and screening - Charge neutrality validation - Electronegativity checks - Dopant prediction and band gap estimation

Chemeleon

Crystal Structure Prediction - Structure prediction from composition - Space group determination - Lattice parameter estimation - Checkpoint management for ML models

MACE

Machine Learning Force Fields - Fast and accurate machine learning interatomic potentials - Energy and force calculations - Structure relaxation and stability analysis - Stress tensor calculation and EOS fitting

Visualisation

Interactive 3D Structure Viewing - 3Dmol.js integration - Structure rendering and CIF export - Analysis plots (XRD, RDF, Coordination) via server

Integration

These tools are orchestrated by the Crystalyse agents to perform complex workflows:

  • Creative Mode: Uses Chemeleon and MACE for rapid structure generation and ranking.
  • Rigorous Mode: Adds SMACT for initial screening and performs comprehensive analysis.

See the Analysis Modes documentation for more details on how these tools are used in different workflows.