Yet Another extended Hueckel Molecular Orbital Package
☆28Mar 6, 2026Updated 2 months ago
Alternatives and similar repositories for yaehmop
Users that are interested in yaehmop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 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.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 7 months ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- ☆14May 9, 2018Updated 7 years ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 3 months ago
- ASE density-functional tight-binding calculator☆68Jan 23, 2025Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58May 1, 2026Updated last week
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated last month
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method☆17Jan 25, 2017Updated 9 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18May 1, 2026Updated last week
- Mathematica modules for electronic structure calculations☆37Aug 30, 2023Updated 2 years ago
- ☆49Updated this week
- TDEP Tutorials☆37Jun 1, 2025Updated 11 months ago
- ☆24Apr 27, 2026Updated last week
- Donostia Natural Orbital Functional Software☆24Apr 13, 2026Updated 3 weeks ago
- http://guyrt.github.io/2015-06-21-s2i2/☆30Jun 23, 2015Updated 10 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17Apr 26, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Automatic detection of equilibrated regions of molecular simulations☆17Dec 24, 2016Updated 9 years ago
- Molecular Crystal Representation from Transformer☆16Dec 19, 2024Updated last year
- Tool to compute molecular Solvent Excluded Surface meshes on the GPU using CUDA☆15Jun 8, 2024Updated last year
- ☆15Jan 22, 2023Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆129Apr 27, 2026Updated last week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆314Dec 9, 2025Updated 5 months ago
- Open Computational Chemistry in C++☆28Apr 30, 2026Updated last week
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Modular computation tool chain library☆22Mar 4, 2026Updated 2 months ago
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 3 years ago
- ☆23Jul 23, 2019Updated 6 years ago
- Trying to give Julia pytest-like testing abilities☆11Feb 27, 2018Updated 8 years ago
- Fast continuum solvation based on domain decomposition☆28Apr 10, 2026Updated 3 weeks ago
- Jasspa's microemacs☆12Apr 20, 2023Updated 3 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 3 months ago