Oskar B. Andersson
A5102937735- Machine Learning in Materials Science
- Catalytic Processes in Materials Science
- Electronic and Structural Properties of Oxides
- X-ray Diffraction in Crystallography
- Inorganic Chemistry and Materials
- Crystallization and Solubility Studies
- Advanced Materials Characterization Techniques
Linköping University
2024
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability materials chemical data. Since first release OPTIMADE specification (v1.0), API has undergone significant development, leading v1.2 release, underpinned multiple scientific studies. In this work, we highlight latest features format, accompanying software tools, provide...
Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose model, Wyckoff Diffusion (WyckoffDiff), which generates symmetry-based descriptions crystals. This is enabled by considering crystal structure representation that encodes all and we design novel neural network architecture enables using this inside discrete framework. In addition to...
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability materials chemical data. Since first release OPTIMADE specification (v1.0), API has undergone significant development, leading upcoming v1.2 release, underpinned multiple scientific studies. In this work, we highlight latest features format, accompanying software tools,...