Papers › Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction
Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction
Yuchao Lin, Keqiang Yan, Youzhi Luo, Yi Liu, Xiaoning Qian, Shuiwang Ji
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains unresolved. Current methods construct graphs by establishing edges only between nearby nodes, thereby failing to faithfully capture infinite repeating patterns and distant interatomic interactions. In this work, we propose several innovations to overcome these limitations. First, we propose to model physics-principled interatomic potentials directly instead of only using distances as in many existing methods. These potentials include the Coulomb potential, London dispersion potential, and Pauli repulsion potential. Second, we model the complete set of potentials among all atoms, instead of only between nearby atoms as in existing methods. This is enabled by our approximations of infinite potential summations, where we extend the Ewald summation for several potential series approximations with provable error bounds. Finally, we propose to incorporate our computations of complete interatomic potentials into message passing neural networks for representation learning. We perform experiments on the JARVIS and Materials Project benchmarks for evaluation. Results show that the use of interatomic potentials and complete interatomic potentials leads to consistent performance improvements with reasonable computational costs. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS/tree/main/OpenMat/PotNet).
In Syntology Open this paper in Syntology's Atlas, the map of the papers in Syntology's graph and their citations.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Tasks
Results from the paper archive 2025-07-28
| Task | Dataset | Model | Metric | Value | Rank at snapshot | Leaderboard | Report |
|---|---|---|---|---|---|---|---|
| Formation Energy | JARVIS-DFT | PotNet | MAE | 0.0294 | #2 of 6 | Archive leaderboard | report |
| Formation Energy | Materials Project | PotNet | MAE | 18.8 | #2 of 9 | Archive leaderboard | report |
Ranks are positions in the archive's leaderboards as they stood at the 2025-07-28 snapshot. Results published since then are not among these rows, so a rank here is not a current standing.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections