Molecular structure optimizer
☆130Dec 17, 2022Updated 3 years ago
Alternatives and similar repositories for pyberny
Users that are interested in pyberny are comparing it to the libraries listed below
Sorting:
- Geometry optimization code that includes the TRIC coordinate system☆204Feb 1, 2026Updated last month
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 6 months ago
- ☆87Oct 9, 2025Updated 4 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Feb 11, 2026Updated 3 weeks ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Many-body dispersion library☆60Oct 31, 2025Updated 4 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆41Updated this week
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 7 months ago
- Python API for the extended tight binding program package☆125Sep 3, 2024Updated last year
- Parsers and algorithms for computational chemistry logfiles☆393Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆53Feb 1, 2024Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jan 21, 2026Updated last month
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 3 weeks ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago