candidate-generator

What problem does it solve?

Generate inorganic crystal structure candidates for computational materials discovery workflows, enabling rapid exploration of chemical space and accelerating high-throughput studies.

Core Features & Use Cases

• Seed structure generation from spacegroup and composition to initiate candidate pools.
• Chemical space exploration via substitutions, ion exchanges, defect generation, and ensemble augmentation.
• Use Case: rapidly assemble diverse candidate sets for DFT screening and ML dataset construction.

Quick Start

Generate a seed structure and run the full candidate generation pipeline to produce diverse inorganic crystal structures for DFT screening.