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Achievement: StarstruckAchievement: QuickdrawAchievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor

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grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

Python 34 17 Updated Feb 20, 2026

fabothch / TMprep

TM control file generation

Python 8 1 Updated Oct 28, 2021

crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.

Fortran 295 55 Updated Dec 9, 2025

grimme-lab / xtb4stda

sTDA-xTB Hamiltonian for ground state

Fortran 23 10 Updated May 19, 2022

grimme-lab / enso

energetic sorting of conformer rotamer ensembles

Python 10 8 Updated Sep 12, 2022

grimme-lab / cefine

commandline define

Fortran 7 6 Updated Aug 16, 2022

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package

Fortran 760 187 Updated Jan 30, 2026

grimme-lab / xtb_docs

Python 36 39 Updated Feb 20, 2026