Python API for the extended tight binding program package
☆129Sep 3, 2024Updated last year
Alternatives and similar repositories for xtb-python
Users that are interested in xtb-python are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Semiempirical Extended Tight-Binding Program Package☆818Jul 13, 2026Updated last week
- Light-weight tight-binding framework☆212Updated this week
- Molecular structure optimizer☆130Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 2 weeks ago
- Parsers and algorithms for computational chemistry logfiles☆417Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Extended conductor-like polarizable continuum solvation model☆26Mar 13, 2025Updated last year
- DFTB+ general package for performing fast atomistic simulations☆432Updated this week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆337Jun 16, 2026Updated last month
- gammcor code☆11Mar 10, 2026Updated 4 months ago
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 3 weeks ago
- 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
- Data generation and submission scripts for the QCArchive ecosystem.☆36Jun 16, 2026Updated last month
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- automated reaction profile generation☆209Mar 10, 2026Updated 4 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆133Feb 11, 2026Updated 5 months ago
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- ☆88Oct 9, 2025Updated 9 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jun 10, 2026Updated last month
- Electronegativity equilibration model for atomic partial charges☆26Updated this week
- Official implementation of DeepDFT model☆90Feb 28, 2023Updated 3 years ago
- Geometry optimization code that includes the TRIC coordinate system☆222Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆170Jul 9, 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.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆552Updated this week
- Thermal and photochemical reaction path optimization and discovery☆79Updated this week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆205Jun 26, 2026Updated 3 weeks ago
- General purpose tools for high-throughput catalysis☆104May 20, 2025Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆227Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆135Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- An automated framework for generating optimized partial charges for molecules☆39Jul 6, 2026Updated 2 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated 2 months ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- ☆62Jul 10, 2025Updated last year
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last month
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated last year
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,198Jul 15, 2026Updated last week
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆18May 26, 2026Updated last month