Supported MLPs¤
List of supported MLPs and their corresponding configuration schema.
| MLIP Architecture | Configuration Schema |
|---|---|
| Sevenn | SevenNet |
| MACE | GraphPes |
| TensorNet | GraphPes |
| Orb | GraphPes |
| NequIP | GraphPes |
| PaiNN | GraphPes |
| SchNet | GraphPes |
References¤
[1] Y. Park, J. Kim, S. Hwang, S. Han, Scalable Parallel Algorithm for Graph Neural Network Interatomic Potentials in Molecular Dynamics Simulations, Journal of Chemical Theory and Computation 20 (11) (2024) 4857–4868.
[2] I. Batatia, D. P. Kovács, G. N. C. Simm, C. Ortner, G. Csányi, MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields (Jan. 2023).
[3] J. Gardner, Graph-pes: Train and use graph-based ML models of potential energy surfaces, Zenodo (Feb. 2026).