news
| Oct 31, 2025 | New preprint predicting and understanding thermal conductivities of sulfur-based argyrodites We studied Ag₈TS₆ (T = Si, Ge, Sn) argyrodites using two modeling approaches—a Grüneisen-based phonon lifetime model and machine-learned interatomic potentials—to predict lattice thermal cond[…] Find the preprint here: https://doi.org/10.48550/arXiv.2510.23133 |
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| Sep 01, 2025 | Namrata Jaykhedkar joins our group as an Adolf Martens fellow!! Namrata started to work as an Adolf Martens fellow in our group. This fellowship is a postdoc fellowship awarded by BAM. She will work on appyling ML interatomic potentials to battery materials! |
| Aug 31, 2025 | New preprint on magnetism heuristics in machine learning We have published a preprint on magnetism heuristics in machine learning of magnetic properties. We show that bond angles are indeed important for magnetic properties. Please take a look at the preprint here: https://doi.org/10.26434/chemrxiv-2025-xj84d |
| Aug 31, 2025 | Janine gave a talk in the FAIRMAT seminar series. Janine gave a talk in the FAIRMAT seminar series covering automated DFT, heuristics, and machine learning approaches: https://www.youtube.com/watch?v=Sfco48s1fpU |
| Aug 24, 2025 | New publication on automated training of ML interatomic potentials We have published a paper on our code autoplex together with Volker Deringer’s group at the University of Oxford. Please find the publication here: https://doi.org/10.1038/s41467-025-62510-6 |