The researchers developed NEP89, a foundation model for large-scale molecular dynamics across 89 elements with near-quantum-level accuracy and high efficiency. It can be rapidly adapted to address com...

The researchers developed NEP89, a foundation model for large-scale molecular dynamics across 89 elements with near-quantum-level accuracy and high efficiency. It can be rapidly adapted to address com...

The researchers developed NEP89, a foundation model for large-scale molecular dynamics across 89 elements with near-quantum-level accuracy and high efficiency. It can be rapidly adapted to address com...

Chemical short-range ordering is expected to be a key factor for tuning the electronic structure of semiconductors. However, experimental evidence of short-range ordering is still lacking due to the c...

Chemical short-range ordering is expected to be a key factor for tuning the electronic structure of semiconductors. However, experimental evidence of short-range ordering is still lacking due to the c...

npj Computational Materials - NEP-MB-pol: a unified machine-learned framework for fast and accurate prediction of water’s thermodynamic and transport properties

Machine-learning-based molecular simulations reveal unexpected crystallization pathway

Molecular simulations reveal how diamond and graphite crystallize from molten carbon. Following Ostwald’s step rule, the liquid’s low density drives metastable graphite formation even within the diamo...

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational inte

First-principles molecular dynamics simulations of heat transport in systems with large-scale structural features are challenging due to their high computationa

We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum

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Machine-learned potentials are accurate but often lack broad applicability. Here, authors develop a general-purpose neuroevolution potential for 16 metals and their alloys, achieving efficient and acc...