Python API for the extended tight binding program package
☆128Sep 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☆804May 16, 2026Updated last month
- Light-weight tight-binding framework☆208Jun 18, 2026Updated last week
- Molecular structure optimizer☆130Jun 22, 2026Updated last week
- Extended conductor-like polarizable continuum solvation model☆26Mar 13, 2025Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 8 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Parsers and algorithms for computational chemistry logfiles☆411Updated this week
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- DFTB+ general package for performing fast atomistic simulations☆430Updated this week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆328Jun 16, 2026Updated last week
- code for single-ended and double-ended molecular GSM☆68Jun 15, 2026Updated 2 weeks ago
- gammcor code☆11Mar 10, 2026Updated 3 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Jun 16, 2026Updated last week
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jun 10, 2026Updated 2 weeks 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.
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated 4 months ago
- automated reaction profile generation☆207Mar 10, 2026Updated 3 months ago
- Official implementation of DeepDFT model☆90Feb 28, 2023Updated 3 years ago
- ☆88Oct 9, 2025Updated 8 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- Geometry optimization code that includes the TRIC coordinate system☆216May 18, 2026Updated last month
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆548Updated this week
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- Thermal and photochemical reaction path optimization and discovery☆79May 11, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆169May 17, 2026Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆133Jun 22, 2026Updated last week
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated 11 months ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆204Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆221Jun 22, 2026Updated last week
- General purpose tools for high-throughput catalysis☆104May 20, 2025Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Jun 19, 2026Updated last week
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated last month
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,189Updated this week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆932Jun 9, 2026Updated 2 weeks ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 2 weeks ago
- ☆62Jul 10, 2025Updated 11 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33May 15, 2026Updated last month
- Library first implementation of the D3 dispersion correction☆85Jun 18, 2026Updated last week