10 papers
Oxygen K-edge X-ray Absorption Spectroscopy Database for NMC811 Layered Cathode Materials
Jian He, Bowen Xiu, Feng Ryan Wang +2
X-ray absorption spectroscopy (XAS) probes the local chemical environment of the absorbing atom and is one of the most powerful characterization techniques for battery materials. H…
Dyna-Mat: End-to-end benchmarking of foundation machine learning interatomic potentials in finite-temperature ensembles
MikoÅaj J. Gawkowski, Nongnuch Artrith, Silvia Bonfanti +14
Foundation machine learning interatomic potentials (MLIPs) are increasingly being used as drop-in replacements for first-principles calculations, enabling simulations of materials…
Bayesian Neural Networks versus deep ensembles for uncertainty quantification in machine learning interatomic potentials
Riccardo Farris, Emanuele Telari, Nongnuch Artrith +2
Neural-network-based machine learning interatomic potentials have emerged as powerful tools for predicting atomic energies and forces, enabling accurate and efficient simulations i…
Building a physics-aware AI ecosystem for solid-state hydrogen storage materials
Seong-Hoon Jang, Yiwen Yao, Chuanyu Liu +66
Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evo…
Direct Simulation of LiNi0.8Mn0.1Co0.1O2 Transport Properties Using an Efficient and Accurate Machine Learning Potential
Jian He, Constantijn H. J. A. van de Wetering, Rolande W. Nolsen +1
The rate capability of layered lithium nickel manganese cobalt oxide (NMC) cathode materials plays a decisive role in high-power applications such as fast charging, necessitating a…
Complex magnetic interactions in geometrically frustrated TbOF
Pim Witte, Denis Sheptyakov, Elsa Lhotel +5
We have identified TbOF as a unique frustrated and mixed-anion lattice, hosting unconventional magnetism. By means of magnetization, specific heat and neutron diffraction measureme…