OCELOT

OCELOT (Organic Crystals in Electronic and Light-Oriented Technologies) accelerates discovery and design of crystalline organic semiconductors by providing computational infrastructure for data-driven in silico screening and analysis.

Key Features:

• Python-based API: A Python API enabling high-throughput calculations and analyses on organic semiconductor materials.
• Extensive database with descriptor-based schema: A descriptor-based database containing over 56,000 experimental crystal structures derived from more than 47,000 distinct molecular structures.
• High-throughput calculations: Support for high-throughput computational techniques for rapid screening and evaluation of candidate materials.

Scientific Applications:

• Materials discovery and design: Identification and design of new crystalline organic semiconductors through in silico screening.
• High-throughput screening: Rapid evaluation of large molecular-structure datasets to prioritize candidate materials.
• Prediction of electronic and optical properties: Computational prediction of material behavior relevant to electronic and light-oriented technologies.
• Molecular configuration optimization: Evaluation and optimization of molecular configurations to improve material properties.

Methodology:

Integration of computational power with data analytics and a descriptor-based schema to categorize and process experimental crystal structures for systematic exploration of organic semiconductor materials.