A new online service for Band Gap Calculation has launched. The new service uses machine learning to predict the band gap of materials based on their topological and geometric properties and energy constants.The service is written in Python 3.12 using a proprietary library. The software is a registered product (RU 2025680575, dated August 7, 2025). The current version works best with ternary oxide compounds.
The service was developed with financial support from the Foundation for Assistance to Small Innovative Enterprises (Grant No. 5290GS1/101640, Start-Vzlet Program (Phase II) "Development of an Online Service for Predicting New Crystalline Materials for Solid Oxide Fuel Cells"). The development team includes Dr. Yelizaveta Morkhova (project manager), Dr. Mikhail Smolkov, Dr. Artem Kabanov, Vladislav Osipov, and Professor Vladislav Blatov.
The website also offers commercial reports with more accurate data on the conductive properties of the studied material, obtained using crystal chemical, quantum chemical, Monte Carlo, and molecular dynamics simulations.