# FIRE-GNN: Force-informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties

arXiv: https://arxiv.org/abs/2508.16012 · HTML: https://mlsanity.com/paper/2508.16012/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 8 of its 46 references that are in the map.
- First posted on arXiv 22 Aug 2025.

## Builds on (most cited first, 8 of 8)

- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks](https://mlsanity.com/paper/2006.10503/) (2020)
- [Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs](https://mlsanity.com/paper/2206.11990/) (2022)
- [Geometric and Physical Quantities Improve E(3) Equivariant Message Passing](https://mlsanity.com/paper/2110.02905/) (2021)
- [The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts](https://mlsanity.com/paper/2206.08917/) (2022)
- [Complete and Efficient Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2403.11857/) (2024)
- [Equivariant graph neural networks for fast electron density estimation of molecules, liquids, and solids](https://mlsanity.com/paper/2112.00652/) (2021)
- [StrainTensorNet: Predicting crystal structure elastic properties using SE(3)-equivariant graph neural networks](https://mlsanity.com/paper/2306.12818/) (2023)

## Built on by (most cited first, 1 of 1)

- [PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation](https://mlsanity.com/paper/2605.16612/) (2026)

## Abstract (arXiv)

The work function and cleavage energy of a surface are critical properties that determine the viability of materials in electronic emission applications, semiconductor devices, and heterogeneous catalysis. While first principles calculations are accurate in predicting these properties, their computational expense combined with the vast search space of surfaces make a comprehensive screening approach with density functional theory (DFT) infeasible. Here, we introduce FIRE-GNN (Force-Informed, Relaxed Equivariance Graph Neural Network), which integrates surface-normal symmetry breaking and machine learning interatomic potential (MLIP)-derived force information, achieving a twofold reduction in mean absolute error (down to 0.065 eV) over the previous state-of-the-art for work function prediction. We additionally benchmark recent invariant and equivariant architectures, analyze the impact of symmetry breaking, and evaluate out-of-distribution generalization, demonstrating that FIRE-GNN consistently outperforms competing models for work function predictions. This model enables accurate and rapid predictions of the work function and cleavage energy across a vast chemical space and facilitates the discovery of materials with tuned surface properties