Yet Another extended Hueckel Molecular Orbital Package
☆28Mar 6, 2026Updated 4 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 22, 2026Updated 2 weeks ago
- 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
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 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.☆31May 20, 2026Updated last month
- Machine Learning model for molecular micro-pKa prediction☆52Sep 28, 2024Updated last year
- ☆14May 9, 2018Updated 8 years ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 5 months ago
- ASE density-functional tight-binding calculator☆68Jan 23, 2025Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jun 10, 2026Updated 3 weeks ago
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated 3 months 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.
- contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method☆19Jan 25, 2017Updated 9 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Jul 2, 2026Updated last week
- Mathematica modules for electronic structure calculations☆37Aug 30, 2023Updated 2 years ago
- ☆50Updated this week
- TDEP Tutorials☆38Jun 1, 2025Updated last year
- Donostia Natural Orbital Functional Software☆26May 18, 2026Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆21Jun 24, 2026Updated 2 weeks ago
- http://guyrt.github.io/2015-06-21-s2i2/☆30Jun 23, 2015Updated 11 years ago
- Automatic detection of equilibrated regions of molecular simulations☆18Dec 24, 2016Updated 9 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆25Jun 25, 2026Updated 2 weeks ago
- Molecular Crystal Representation from Transformer☆16Dec 19, 2024Updated last year
- Tool to compute molecular Solvent Excluded Surface meshes on the GPU using CUDA☆16Jun 30, 2026Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆133Jun 22, 2026Updated 2 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆332Jun 16, 2026Updated 3 weeks ago
- Open Computational Chemistry in C++☆31Jun 29, 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
- Modular computation tool chain library☆23Jun 15, 2026Updated 3 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 4 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☆30May 20, 2026Updated last month
- 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 5 months ago
- Website documentation for the VeloxChem program.☆17Jun 22, 2026Updated 2 weeks ago