Permutation Invariant Polynomial (PIP) & Fundamental Invariant (FI) basis sets for JaxPIP.
Inspect basis metadata (maximum degree, invariant counts, permutation symmetry, etc.) via CLI:
$ jaxpip show /path/to/basis.json[.gz]To load and evaluate, refer to the JaxPIP repository.
All basis sets are converted from BAS files generated by MSA-2.0.
MOL_{x}_{y}_{z}_..._{k}.json.gz for AxByCz... system at the k-th order.
All basis sets are collected from public FI repos on GitHub.
NOTE: ALL FIS START FROM CONSTANT 1.0 TO KEEP COMPATIBILITY WITH MSA'S STYLE!!!
BSD 2-Clause License
- (1) Xie, Z.; Bowman, J. M. Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization. J. Chem. Theory Comput. 2010, 6 (1), 26–34. https://doi.org/10.1021/ct9004917.
- (2) Nandi, A.; Qu, C.; Bowman, J. M. Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH4 Using as Few as 100 Configurations. J. Chem. Theory Comput. 2019, 15 (5), 2826–2835. https://doi.org/10.1021/acs.jctc.9b00043.
- (3) Shao, K.; Chen, J.; Zhao, Z.; Zhang, D. H. Communication: Fitting Potential Energy Surfaces with Fundamental Invariant Neural Network. J. Chem. Phys. 2016, 145 (7), 071101. https://doi.org/10.1063/1.4961454.
- (4) Hao, Y.; Lu, X.; Fu, B.; Zhang, D. H. New Algorithms to Generate Permutationally Invariant Polynomials and Fundamental Invariants for Potential Energy Surface Fitting. J. Chem. Theory Comput. 2025, 21 (3), 1046–1053. https://doi.org/10.1021/acs.jctc.4c01447.
- (5) Chen, R.; Shao, K.; Fu, B.; Zhang, D. H. Fitting Potential Energy Surfaces with Fundamental Invariant Neural Network. II. Generating Fundamental Invariants for Molecular Systems with up to Ten Atoms. J. Chem. Phys. 2020, 152 (20), 204307. https://doi.org/10.1063/5.0008909.