optking: A molecular geometry optimization program
☆27Oct 13, 2026Updated 3 weeks ago
Alternatives and similar repositories for optking
Users that are interested in optking are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- C++ library for the implementation of tensor product calculations through a clean, concise user interface.☆26Aug 22, 2023Updated 3 years ago
- Molecular structure optimizer☆134Jul 18, 2026Updated 3 months ago
- C++ and Python library for Polarizable Embedding☆24Apr 27, 2026Updated 6 months ago
- Code and other materials for the S2I2 Software Summer School☆12Mar 11, 2017Updated 9 years ago
- Reusable DFT Grids for the Masses☆21Oct 12, 2026Updated 3 weeks ago
- AI Agents on 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.
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 5 months ago
- I can't believe it's NonAbelian!☆33Updated this week
- MolSSI Integral Reference Project☆30Feb 27, 2021Updated 5 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 4 months ago
- Automatic code generation of Fast Multipole and Barnes-Hut operators☆17Oct 11, 2026Updated 3 weeks ago
- Fast continuum solvation based on domain decomposition☆33Oct 6, 2026Updated 3 weeks ago
- ☆18Aug 18, 2026Updated 2 months ago
- ☆12Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Molecular frequency-dependent response properties for arbitrary operators☆11Updated this week
- ☆63Mar 2, 2026Updated 8 months ago
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 6 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆74Oct 24, 2026Updated last week
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- GPU-accelerated coupled cluster with density fitting☆19Jun 26, 2018Updated 8 years ago
- Automated input file creation for quantum chemical studies of embedded proteins☆12Sep 18, 2025Updated last year
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated 2 years ago
- Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.☆13Apr 16, 2026Updated 6 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 8 months ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆54Sep 23, 2026Updated last month
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆58Oct 27, 2026Updated last week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆24Updated this week
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆22Sep 15, 2026Updated last month
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- A collection of matrix-free iterative eigensolvers☆12Sep 19, 2026Updated last month
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 5 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated 3 months ago