DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
☆115Jun 29, 2026Updated this 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…☆16Dec 18, 2025Updated 6 months ago
- Deep neural networks for density functional theory Hamiltonian.☆334Oct 7, 2024Updated last year
- do the performance test of ABACUS☆23Jun 26, 2026Updated last week
- Ab initio tight binding simuation package☆39Jun 17, 2026Updated 2 weeks ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆39Jun 2, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆213Updated this week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆56Oct 21, 2025Updated 8 months ago
- Code for automated fitting of machine learned interatomic potentials.☆152Jun 19, 2026Updated last week
- ☆115Jan 27, 2026Updated 5 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Jun 14, 2026Updated 2 weeks ago
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆29Jun 25, 2026Updated last week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆59Updated this week
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆31Jun 24, 2026Updated last week
- A CUDA-implementation of linear-scaling quantum transport methods☆28Sep 28, 2023Updated 2 years 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.
- A python library for calculating materials properties from the PES☆147Jun 22, 2026Updated last week
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆274Updated this week
- Computing representations for atomistic machine learning☆82Jun 24, 2026Updated last week
- A tool for constructing accurate machine learning force fields in moir\'e systems☆17Feb 12, 2026Updated 4 months ago
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆27Jan 2, 2026Updated 6 months ago
- ☆11Sep 16, 2024Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆51May 3, 2026Updated last month
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- 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.
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- ☆26Aug 20, 2025Updated 10 months ago
- A plugin to use Nvidia GPU in PySCF package☆317Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆204Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆389Feb 19, 2026Updated 4 months ago
- ☆55Jul 13, 2022Updated 3 years ago
- Tight-binding package written in Julia☆63Nov 19, 2023Updated 2 years ago
- ☆14Dec 14, 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.
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆11Sep 23, 2024Updated last year
- ☆17Sep 17, 2025Updated 9 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☆43May 28, 2026Updated last month
- Extended DeepH (xDeepH) method for magnetic materials.☆40Jun 14, 2023Updated 3 years ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆74Nov 2, 2024Updated last year
- ☆135May 3, 2026Updated last month