Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
☆75Jan 19, 2026Updated 2 months ago
Alternatives and similar repositories for PES-Learn
Users that are interested in PES-Learn are comparing it to the libraries listed below
Sorting:
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated 7 months ago
- Python library for adaptive QM/MM methods☆28Feb 10, 2020Updated 6 years ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Sep 26, 2024Updated last year
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Aug 21, 2024Updated last year
- Library that handles atom structures as XYZ files and properties derived from it.☆18Aug 5, 2025Updated 7 months ago
- General Reference Configuration Interaction package☆14Feb 22, 2026Updated 3 weeks ago
- Repository for all summer program related programs☆47Aug 11, 2025Updated 7 months ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 6 months ago
- ☆31May 27, 2020Updated 5 years ago
- MolSSI Integral Reference Project☆29Feb 27, 2021Updated 5 years ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals