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grimme-lab/xtb: Semiempirical Extended Tight-Binding Program ...

github.com
  1. https://github.com
  2. grimme-lab
  3. xtb

Semiempirical Extended Tight-Binding Program Package - grimme-lab/xtb. ... Some contributions predate the GitHub release of this project and are not visible in ...


grimme-lab/xtb-python: Python API for the extended tight binding program ...

github.com
  1. https://github.com
  2. grimme-lab
  3. xtb-python

This repository hosts the Python API for the extended tight binding ( xtb ) program. Warning ⚠️ : xtb-python is no longer in active development. We recommend ...


grimme-lab/dxtb: Efficient And Fully Differentiable Extended Tight-Binding

github.com
  1. https://github.com
  2. grimme-lab
  3. dxtb

With dxtb, we provide a re-implementation of the xTB methods in PyTorch, which allows for automatic differentiation and seamless integration into machine ...

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g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure ...

www.reddit.com
  1. https://www.reddit.com
  2. comp_chem
  3. comments
  4. rece...

2025/6/28 -https://github.com/grimme-lab/g-xtb. From my experimental perspective, this a very cool recent development from the Grimme lab. I've ...


Calculator wrapper for g-xTB - ASE

matsci.org
  1. https://matsci.org
  2. calculator-wrapper-for-g-xtb

2025/6/25 -For those who haven't seen yet the Grimme lab released a very performant tight-binding approach called g-xTB. I played around with it and ...


GitHub - grimme-lab/xtb_docs

github.com
  1. https://github.com
  2. grimme-lab
  3. xtb_docs

This is the official documentation for the extended tight binding (xtb) program package and related or dependent methods, like the conformer-rotamer ...


Repositories - Grimme lab - GitHub

github.com
  1. https://github.com
  2. orgs
  3. grimme-lab
  4. repositories

Quantum chemistry software - Made in Bonn. Grimme lab has 106 repositories available. Follow their code on GitHub.