A Python and Fortran code for automatically fitting permutationally invariant polynomials
Authors
Daniel R. Moberg and Ahren W. Jasper
Argonne National Laboratory, 2021
Web: github.com/Auto-Mech/PIPPy
Email: [email protected]
References:
(1) D. R. Moberg and A. W. Jasper, PIPPy, Argonne National Laboratory, 2021.
(2) D. R. Moberg and A. W. Jasper, Permutationally invariant polynomial expansions with unrestricted complexity, J. Chem. Thoery Comput., submitted (2021)