Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
☆190May 14, 2026Updated last month
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:
- ASE calculator wrapper for g-xTB☆27Jul 4, 2025Updated 11 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆131May 25, 2026Updated 3 weeks ago
- Light-weight tight-binding framework☆206Jun 4, 2026Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆160May 27, 2026Updated 2 weeks ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆34Apr 23, 2026Updated last month
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆28Updated this week
- OpenMM plugin to interface with XTB☆20Nov 5, 2025Updated 7 months ago
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 4 months ago
- code for ZStruct-2☆15Aug 31, 2024Updated last year
- ☆79Dec 15, 2025Updated 6 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- Semiempirical Extended Tight-Binding Program Package☆798May 16, 2026Updated 3 weeks ago
- ORCA Python Interface☆172Jun 2, 2026Updated last week
- 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.
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 2 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆320Dec 9, 2025Updated 6 months ago
- JIT-compiled GPU kernels for quantum chemistry☆35Jan 30, 2026Updated 4 months ago
- MLP training for molecular systems☆60May 1, 2026Updated last month
- AI-enhanced computational chemistry☆146Mar 9, 2026Updated 3 months ago
- ☆55Jul 13, 2022Updated 3 years ago
- ☆67May 4, 2026Updated last month
- Genarris is a random molecular crystal structure generator.☆32May 26, 2026Updated 3 weeks ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Mar 3, 2026Updated 3 months 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.
- an automatic reaction network generator for reactive molecular dynamics simulation☆99Jun 8, 2026Updated last week
- dataset augmentation for atomistic machine learning☆24Nov 21, 2025Updated 6 months ago
- Molecular structure optimizer☆130May 26, 2026Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33May 15, 2026Updated last month
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- code for single-ended and double-ended molecular GSM☆68Feb 21, 2026Updated 3 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆20May 10, 2026Updated last month
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated last year
- Phonons from ML force fields☆25Mar 22, 2026Updated 2 months ago
- 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.
- Extended conductor-like polarizable continuum solvation model☆25Mar 13, 2025Updated last year
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆265Updated this week
- Thermal and photochemical reaction path optimization and discovery☆77May 11, 2024Updated 2 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆21Sep 26, 2025Updated 8 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆260Updated this week
- i-PI: a universal force engine☆303Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆220Updated this week