Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
☆200May 14, 2026Updated 2 months ago
Alternatives and similar repositories for g-xtb
Users that are interested in g-xtb are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Light-weight tight-binding framework☆213Updated this week
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆135Updated this week
- ORCA Python Interface☆181Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆168Jul 13, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆55Jul 8, 2026Updated 2 weeks ago
- Semiempirical Extended Tight-Binding Program Package☆820Jul 13, 2026Updated last week
- Skala exchange-correlation functional☆244Updated this week
- A Terminal Molecular Viewer Based on Unicode☆144May 10, 2026Updated 2 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆337Jun 16, 2026Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆22Jul 12, 2026Updated 2 weeks ago
- Extended conductor-like polarizable continuum solvation model☆26Mar 13, 2025Updated last year
- A python package for efficient conformer sampling for transition states☆25Jun 10, 2026Updated last month
- MOPAC wrapper providing the PM6-ML correction☆24Mar 23, 2026Updated 4 months 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.
- ☆83Jul 13, 2026Updated last week
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 5 months ago
- A plugin to use Nvidia GPU in PySCF package☆331Updated this week
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 6 months ago
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 2 months ago
- Publication-quality molecular graphics.☆578Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆118Nov 4, 2025Updated 8 months ago
- AI-enhanced computational chemistry☆153Jul 15, 2026Updated last week
- ☆70Jul 9, 2026Updated 2 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆80Dec 15, 2025Updated 7 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆125Updated this week
- Pretrained model for molecular wavefunctions☆62Jul 3, 2026Updated 3 weeks ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆98Updated this week
- Machine-learning force-field (MLFF)–native molecular modeling platform☆72Jun 4, 2026Updated last month
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated 11 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Python API for the extended tight binding program package☆129Sep 3, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Parsers and algorithms for computational chemistry logfiles☆417Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆170Jul 9, 2026Updated 2 weeks ago
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 3 months ago
- MLP training for molecular systems☆61Jul 8, 2026Updated 2 weeks ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last month
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆228Updated this week