# SoLiD26: A First Principles Solid-Liquid Interface Dataset for Machine-learned Interatomic Potentials

arXiv: https://arxiv.org/abs/2609.28013 · HTML: https://mlsanity.com/paper/2609.28013/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 6 of its 30 references that are in the map.
- First posted on arXiv 23 Sep 2026.

## Builds on (most cited first, 6 of 6)

- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models](https://mlsanity.com/paper/2410.12771/) (2024)
- [Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials](https://mlsanity.com/paper/2207.12858/) (2022)
- [Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science](https://mlsanity.com/paper/2305.14247/) (2023)
- [PET-MAD, a lightweight universal interatomic potential for advanced materials modeling](https://mlsanity.com/paper/2503.14118/) (2025)

## Abstract (arXiv)

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.