DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
☆102Mar 11, 2026Updated last week
Alternatives and similar repositories for DeePTB
Users that are interested in DeePTB are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆15Dec 18, 2025Updated 3 months ago
- Deep neural networks for density functional theory Hamiltonian.☆324Oct 7, 2024Updated last year
- do the performance test of ABACUS☆21Updated this week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆30Feb 18, 2026Updated last month
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆190Updated this week
- Ab initio tight binding simuation package☆38Dec 3, 2025Updated 3 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 5 months ago
- ☆115Jan 27, 2026Updated last month
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Mar 14, 2026Updated last week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆56Jan 9, 2026Updated 2 months ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆30Mar 14, 2026Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆141Mar 9, 2026Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆132Mar 17, 2026Updated last week
- A CUDA-implementation of linear-scaling quantum transport methods☆28Sep 28, 2023Updated 2 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Computing representations for atomistic machine learning☆79Updated this week
- A tool for constructing accurate machine learning force fields in moir\'e systems☆16Feb 12, 2026Updated last month
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆27Jan 2, 2026Updated 2 months ago
- ☆11Sep 16, 2024Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated last month
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- A plugin to use Nvidia GPU in PySCF package☆285Updated this week
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆194Feb 5, 2026Updated last month
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- ☆25Aug 20, 2025Updated 7 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆254Updated this week
- Tight-binding package written in Julia☆61Nov 19, 2023Updated 2 years ago
- ☆53Jul 13, 2022Updated 3 years ago
- ☆13Dec 14, 2024Updated last year
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- ☆17Sep 17, 2025Updated 6 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Mar 14, 2026Updated last week
- Extended DeepH (xDeepH) method for magnetic materials.☆40Jun 14, 2023Updated 2 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆369Feb 19, 2026Updated last month
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆69Nov 2, 2024Updated last year
- ☆122Feb 10, 2026Updated last month
- Object-oriented refactoring of the YARP package☆25Nov 10, 2025Updated 4 months ago