Problem
Research questions and friction points this paper is trying to address.
machine-learned interatomic potentials
solid-liquid interfaces
training data
advanced materials applications
SoLiD26: A First Principles Solid-Liquid Interface Dataset for Machine-learned Interatomic Potentials
🤖 AI Summary
为解决固体-液体界面的机器学习原子间势能模型训练数据需求，通过密度泛函理论计算构建了包含1540万个第一性原理原子结构的SoLiD26数据集。
📝 Abstract
Machine-learned interatomic potentials (MLIPs) for solid-liquid interfaces in advanced materials applications, e.g., electrochemistry, catalysis and corrosion, require training data that samples both liquid environments, the solid and the interface itself. We present SoLiD26, a curated solid-liquid interface dataset, containing 15.4 million first-principles atomic structures with up to 576 atoms and 15 chemical elements for training and evaluating MLIPs. The structures were compiled from density functional theory (DFT) calculations performed in studies of solid-liquid interfaces, with most configurations originating from ab initio molecular dynamics (AIMD) simulations. Each record contains atomic species, positions, simulation cell, periodic boundary conditions, potential energy and atomic forces. SoLiD26 includes aqueous coinage metal interfaces, electrode-electrolyte systems, and selected bulk reference structures, calculated with VASP using the PBE functional and D3 dispersion corrections. We describe the data ingestion and preparation pipeline used to construct the dataset. The application of SoLiD26 for training and evaluating MLIPs is demonstrated with a suite of MACE models on a simple training, validation and test split. The dataset enables development and benchmarking of MLIPs for structurally and chemically heterogeneous solid-liquid interfaces.
Innovation
Methods, ideas, or system contributions that make the work stand out.
machine-learned interatomic potentials
solid-liquid interface
density functional theory
ab initio molecular dynamics
dataset
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