Efficient And Fully Differentiable Extended Tight-Binding
☆131May 25, 2026Updated 2 weeks ago
Alternatives and similar repositories for dxtb
Users that are interested in dxtb are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PyTorch Autodiff DFT-D4 Implementation.☆24May 25, 2026Updated 2 weeks ago
- Light-weight tight-binding framework☆206Jun 4, 2026Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆187May 14, 2026Updated 3 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆319Dec 9, 2025Updated 6 months ago
- Extended conductor-like polarizable continuum solvation model☆25Mar 13, 2025Updated last year
- 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.
- ☆131May 3, 2026Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆104Jan 28, 2026Updated 4 months ago
- train and use graph-based ML models of potential energy surfaces☆124May 7, 2026Updated last month
- Semiempirical Extended Tight-Binding Program Package☆796May 16, 2026Updated 3 weeks ago
- ☆67May 4, 2026Updated last month
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆80Apr 21, 2026Updated last month
- DFTB+ general package for performing fast atomistic simulations☆429Updated this week
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Alchemical machine learning interatomic potentials☆35Nov 8, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- Geometry optimization code that includes the TRIC coordinate system☆213May 18, 2026Updated 3 weeks ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆24Sep 5, 2025Updated 9 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆219Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆158May 27, 2026Updated 2 weeks ago
- i-PI: a universal force engine☆300Jun 3, 2026Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆81Updated this week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆105Mar 11, 2026Updated 3 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A python library for calculating materials properties from the PES☆143Updated this week
- Molecular Orbital PACkage☆179May 3, 2026Updated last month
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated 3 weeks ago
- Interface package for featurizing atomic structures☆42Nov 3, 2023Updated 2 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated 9 months ago
- A code to generate atomic structure with symmetry☆376Updated this week
- Compute neighbor lists for atomistic systems☆80Jun 2, 2026Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated 4 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 6 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆85Jun 4, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆94Apr 30, 2026Updated last month
- Molecular structure optimizer☆130May 26, 2026Updated 2 weeks ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- ☆79Dec 15, 2025Updated 5 months ago