▌ Project lead
▌ Project summary
This project aims to systematically curate and validate materials data, such as structural and crystallographic analysis using powder and single crystal X-ray diffraction, scanning electron microscopy, and various (electro)catalytic data, such as catalysts and battery materials. New data and metadata ontologies will be created and developed. The curated and validated data will be opened to the general public. Various data science and machine learning methods will be employed for data validation and verification.
▌ Project team
Dr. Justinas Šlepavičius (postdoc) received his PhD in 2023 from the University of Manchester. He has experience in molecular modeling of crystalline materials and molecular dynamics simulations. In this project, he is currently working on the development of universal machine learning interatomic potentials for use in crystallographic data validation and veracity checking.
Dr. Gintarė Gečė (postdoctoral researcher) received her PhD in 2023 from the Center for Physical Sciences and Technology, where she worked on the development and characterization of battery materials. She works on the systematization and validation of (electro)catalytic data, such as catalysts and battery materials.
▌ Publications
▌ Scientific dissemination & public outreach
Justinas Šlepavičius, Andrius Merkys, Antanas Vaitkus, Saulius Gražulis, Linas Vilčiauskas "ML-UFF powered validation of the COD" (oral presentation), CECAM Workshop "Open Databases Integration for Materials Design" September 15, 2025 - September 19, 2025, Vilnius, Lithuania.
J. Šlepavičius and L. Vilčiauskas “M3G-Net methodology for veracity check of experimental crystal structures” (poster presentation), CECAM Flagship Workshop “Machine Learning Modalities for Materials science”, May 13, - May 17, 2024, Ljubljana, Slovenia.
Lrytas.lt podcast "DI ID" "Dirbtinio intelekto sukurti vaistai ir patikimumas moksle: ar tai nėra pavojinga?"
▌ Contacts
E-mail:
Saulėtekio al. 3 / E428
LT-10257 Vilnius
Lithuania
Phone: (office) +370-5-223-4611