2 papers
cond-mat.mtrl-sci2025
Benchmarking CHGNet Universal Machine Learning Interatomic Potential Against DFT and EXAFS: Case of Layered WS2 and MoS2
Pjotrs Žguns, Inga Pudza, Alexei Kuzmin
Universal machine learning interatomic potentials (uMLIPs) deliver near ab initio accuracy in energy and force calculations at low computational cost, making them invaluable for ma…
cond-mat.mtrl-sci2025
Identification of the high-pressure phases of alpha-SnWO4 combining x-ray diffraction and crystal structure prediction
Daniel Diaz-Anichtchenko, Jordi Ibáñez, Pablo Botella +7
We have characterized the high-pressure behavior of alpha-SnWO4. The compound has been studied up to 30 GPa using a diamond-anvil cell and synchrotron powder X-ray diffraction. We…