Efficient And Fully Differentiable Extended Tight-Binding
☆143Sep 14, 2026Updated this week
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:
- Light-weight tight-binding framework☆224Updated this week
- PyTorch Autodiff DFT-D4 Implementation.☆25Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆210May 14, 2026Updated 4 months ago
- Mindless molecule generator in a Python package.☆43Jan 22, 2026Updated 7 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆25Updated this week
- 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.
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated 3 weeks ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆180Sep 2, 2026Updated 2 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆352Jun 16, 2026Updated 3 months ago
- Semiempirical Extended Tight-Binding Program Package☆842Updated this week
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆29Aug 19, 2026Updated last month
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 9 months ago
- Molecular Orbital PACkage☆186Aug 10, 2026Updated last month
- Modular computation tool chain library☆23Sep 11, 2026Updated last week
- 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.
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆230Sep 5, 2026Updated 2 weeks ago
- ☆140May 3, 2026Updated 4 months ago
- A plugin to use Nvidia GPU in PySCF package☆351Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 11 months ago
- Geometry optimization code that includes the TRIC coordinate system☆228Jul 19, 2026Updated 2 months ago
- A python library for calculating materials properties from the PES☆152Sep 9, 2026Updated last week
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated last month
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆54Aug 10, 2026Updated last month
- DFTB+ general package for performing fast atomistic simulations☆435Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆73Jul 9, 2026Updated 2 months ago
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆87Updated this week
- Compute neighbor lists for atomistic systems☆85Sep 10, 2026Updated last week
- Skala exchange-correlation functional☆262Sep 12, 2026Updated last week
- AI-enhanced computational chemistry☆163Sep 12, 2026Updated last week
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- 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.
- train and use graph-based ML models of potential energy surfaces☆131Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 7 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆100Aug 17, 2026Updated last month
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated last month
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆78Updated this week
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago