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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Geometry optimization code that includes the TRIC coordinate system☆204Mar 19, 2026Updated last week
- 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 7 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 6 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆131Feb 11, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆88Oct 9, 2025Updated 5 months ago
- Many-body dispersion library☆60Oct 31, 2025Updated 4 months ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated last month
- Python API for the extended tight binding program package☆124Sep 3, 2024Updated last year
- Parsers and algorithms for computational chemistry logfiles☆397Mar 20, 2026Updated last week
- Python module for quantum chemistry☆1,548Updated this week
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated 3 weeks ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆139Jan 19, 2026Updated 2 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- This library tackles the construction and efficient execution of computational chemistry workflows☆53Feb 1, 2024Updated 2 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆41Mar 3, 2026Updated 3 weeks ago
- Semiempirical Extended Tight-Binding Program Package☆770Jan 30, 2026Updated last month
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆183Mar 11, 2026Updated 2 weeks ago
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated last month
- Quantum chemistry program executor and IO standardizer (QCSchema).☆201Mar 13, 2026Updated last week
- general GTO integrals for quantum chemistry☆246Nov 16, 2025Updated 4 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Mar 12, 2026Updated 2 weeks ago
- A plugin to use Nvidia GPU in PySCF package☆285Updated this week
- Repository for PseudopotentialLibrary.org website and database☆15Sep 17, 2025Updated 6 months ago
- A repository for quantum chemistry basis sets☆190Feb 20, 2026Updated last month
- Thermal and photochemical reaction path optimization and discovery☆73May 11, 2024Updated last year
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Fermi quantum chemistry program☆164Jun 26, 2025Updated 9 months ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,152Mar 17, 2026Updated last week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Jul 24, 2021Updated 4 years ago
- Combining Psi4 and Numpy for education and development.☆388Jan 8, 2024Updated 2 years ago
- ERKALE -- HF/DFT from Hel☆53Jan 25, 2026Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 5 months ago
- Molecular and crystal electromagnetic properties☆24May 5, 2025Updated 10 months ago