Python API for the extended tight binding program package
☆127Sep 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☆796May 16, 2026Updated 3 weeks ago
- Light-weight tight-binding framework☆206Updated this week
- Molecular structure optimizer☆130May 26, 2026Updated 2 weeks ago
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 8 months 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.
- Parsers and algorithms for computational chemistry logfiles☆408Updated this week
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- DFTB+ general package for performing fast atomistic simulations☆427Jun 1, 2026Updated last week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆319Dec 9, 2025Updated 6 months ago
- code for single-ended and double-ended molecular GSM☆67Feb 21, 2026Updated 3 months ago
- gammcor code☆11Mar 10, 2026Updated 2 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58May 13, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated 3 months ago
- automated reaction profile generation☆205Mar 10, 2026Updated 2 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 last month
- Geometry optimization code that includes the TRIC coordinate system☆213May 18, 2026Updated 3 weeks ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆545May 28, 2026Updated last week
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- Thermal and photochemical reaction path optimization and discovery☆77May 11, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆167May 17, 2026Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆131May 25, 2026Updated 2 weeks ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated 10 months ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆203May 25, 2026Updated 2 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆219Updated this week
- General purpose tools for high-throughput catalysis☆104May 20, 2025Updated last year
- An automated framework for generating optimized partial charges for molecules☆39May 19, 2026Updated 3 weeks ago
- 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 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated 2 weeks ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,178May 29, 2026Updated last week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆924Updated this week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Mar 3, 2026Updated 3 months ago
- ☆61Jul 10, 2025Updated 10 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33May 15, 2026Updated 3 weeks ago
- Library first implementation of the D3 dispersion correction☆83Updated this week