Month: May 2024

Experiment-driven computational simulation of materials

This is a synopsis of the paper by T. Zarrouk, R. Ibragimova, A.P. Bartók and M.A. Caro, “Experiment-Driven Atomistic Materials Modeling: A Case Study Combining X-Ray Photoelectron Spectroscopy and Machine Learning Potentials to Infer the Structure of Oxygen-Rich Amorphous Carbon”, J. Am. Chem. Soc., DOI:10.1021/jacs.4c01897, available as an Open Access PDF from the publisher’s website. …

Representing databases of materials and molecules in two dimensions

The research highlighted in this post is part of the following paper: “Cluster-based multidimensional scaling embedding tool for data visualization”, by P. Hernández-León and M.A. Caro, Phys. Scr. 99, 066004 (2024). Available Open Access . The figures in this article are reproduced from that publication under the CC-BY 4.0 license. One of the consequences of the emergence …