3 papers
cond-mat.mtrl-sci2025
MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
Sebastiaan P. Huber, Michail Minotakis, Marnik Bercx +7
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, w…
cond-mat.mtrl-sci2025
Machine Learning the Energetics of Electrified Solid/Liquid Interfaces
Nicolas Bergmann, Nicéphore Bonnet, Nicola Marzari +2
We present a response-augmented machine learning (ML) approach to the energetics of electrified metal surfaces. We leverage local descriptors to learn the work function as the firs…
cs.DB2024
echemdb Toolkit -- a Lightweight Approach to Getting Data Ready for Data Management Solutions
Albert K. Engstfeld, Johannes M. Hermann, Nicolas G. Hörmann +1
According to the FAIR (findability, accessibility, interoperability, and reusability) principles, scientific data should always be stored with machine-readable descriptive metadata…