Light-weight tight-binding framework
☆189Dec 17, 2025Updated 2 months ago
Alternatives and similar repositories for tblite
Users that are interested in tblite are comparing it to the libraries listed below
Sorting:
- Python API for the extended tight binding program package☆125Sep 3, 2024Updated last year
- Semiempirical Extended Tight-Binding Program Package☆760Jan 30, 2026Updated last month
- Modular computation tool chain library☆21Feb 5, 2026Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆120Feb 23, 2026Updated last week
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆295Dec 9, 2025Updated 2 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆208Feb 14, 2026Updated 2 weeks ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆130Aug 12, 2025Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆75Feb 21, 2026Updated last week
- DFTB+ general package for performing fast atomistic simulations☆413Feb 5, 2026Updated 3 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆72May 11, 2024Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago
- Tight Binding Machine Learning Toolkit☆45Dec 2, 2025Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆103Nov 4, 2025Updated 3 months ago
- Molecular Orbital PACkage☆168Feb 21, 2026Updated last week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆121Feb 8, 2026Updated 3 weeks ago
- code for single-ended and double-ended molecular GSM☆66Feb 21, 2026Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Feb 11, 2026Updated 2 weeks ago
- Mindless molecule generator in a Python package.☆39Jan 22, 2026Updated last month
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 7 months ago
- Geometry optimization code that includes the TRIC coordinate system☆204Feb 1, 2026Updated last month
- automated reaction profile generation☆198Feb 19, 2026Updated last week
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago
- AI-enhanced computational chemistry☆135Feb 13, 2026Updated 2 weeks ago
- Library first implementation of the D3 dispersion correction☆78Feb 12, 2026Updated 2 weeks ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated this week
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated this week
- Resources for teaching quantum chemistry courses in Bonn☆41Jul 23, 2025Updated 7 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆135Jan 19, 2026Updated last month
- The architector python package - for 3D metal complex design. C22085☆80Feb 14, 2026Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆46Jan 21, 2026Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 7 months ago
- ☆36Jun 4, 2024Updated last year
- ☆52Jul 13, 2022Updated 3 years ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago