ASE density-functional tight-binding calculator
☆68Jan 23, 2025Updated last year
Alternatives and similar repositories for hotbit
Users that are interested in hotbit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- Developer repository for the LATTE code☆49Feb 23, 2026Updated last month
- DFTB+ general package for performing fast atomistic simulations☆420Apr 10, 2026Updated last week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93Dec 5, 2025Updated 4 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.
- Crsytal simulation tools☆10Updated this week
- ☆10Mar 29, 2023Updated 3 years ago
- many-body perturbation theory without empty states☆12Jul 6, 2018Updated 7 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆28Feb 6, 2025Updated last year
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Tight Binding Machine Learning Toolkit☆45Dec 2, 2025Updated 4 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆27Updated this week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆390Mar 31, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A minimalistic atomic Density Functional Theory (DFT) code☆147Updated this week
- Calculating electron-phonon couplings with DFTB.☆10Apr 1, 2026Updated 2 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 2 years ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- ☆23Jul 23, 2019Updated 6 years ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Apr 8, 2026Updated last week
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- ☆54Apr 9, 2026Updated last week
- Yet Another extended Hueckel Molecular Orbital Package☆28Mar 6, 2026Updated last month
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆223Updated this week
- Python framework for generating and validating pseudo potentials☆52Nov 8, 2023Updated 2 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 2 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆39Jun 30, 2020Updated 5 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 7, 2026Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆79Mar 17, 2026Updated last month
- 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.
- Phonon code☆473Updated this week
- Benchmark data for density-functional theory method development.☆19Nov 26, 2025Updated 4 months ago
- A tool for creating and manipulating tight-binding models.☆41Mar 6, 2025Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm☆50Nov 4, 2025Updated 5 months ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jan 20, 2026Updated 2 months ago
- Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.☆33Feb 3, 2025Updated last year