Deep neural networks for density functional theory Hamiltonian.
☆343Oct 7, 2024Updated last year
Alternatives and similar repositories for DeepH-pack
Users that are interested in DeepH-pack are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆118Jan 27, 2026Updated 7 months ago
- Extended DeepH (xDeepH) method for magnetic materials.☆41Jun 14, 2023Updated 3 years ago
- Tight-binding package written in Julia☆63Nov 19, 2023Updated 2 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆122Jul 20, 2026Updated 2 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆224Updated this week
- 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.
- Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)☆17Aug 29, 2024Updated 2 years ago
- Python code for twisting the 2D materials.☆31Dec 8, 2022Updated 3 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆207Sep 15, 2026Updated last week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆964Sep 1, 2026Updated 3 weeks ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆32Jun 24, 2026Updated 2 months ago
- Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code☆87Updated this week
- a package for developing machine learning-based chemically accurate energy and density functional models☆120Apr 28, 2025Updated last year
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆294Updated this week
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆503May 29, 2026Updated 3 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Ab initio tight binding simuation package☆42Jul 3, 2026Updated 2 months ago
- KPROJ: A Band Unfolding Program☆50Feb 6, 2025Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆41Aug 19, 2026Updated last month
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆25Oct 3, 2024Updated last year
- Graph deep learning library for materials☆575Updated this week
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆124Mar 13, 2022Updated 4 years ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆137May 26, 2026Updated 3 months ago
- Tight-binding parameter fitting package (TBFIT) for Slater-Koster method☆33Sep 11, 2022Updated 4 years ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆42Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- 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 9 months ago
- ☆79Sep 27, 2023Updated 2 years ago
- A code to generate atomic structure with symmetry☆391Sep 9, 2026Updated last week
- WannierTools: An open-source software package for novel topological materials. Full documentation:☆338Jun 9, 2025Updated last year
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,356Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 7 months ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆72Sep 17, 2019Updated 7 years ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,049Updated this week
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Official implementation of DeepDFT model☆90Feb 28, 2023Updated 3 years ago
- A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization☆48Aug 24, 2024Updated 2 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆411Sep 15, 2026Updated last week
- ☆17Sep 17, 2025Updated last year
- Computing representations for atomistic machine learning☆83Jul 22, 2026Updated 2 months ago
- An open-source framework to treat strongly correlated materials using DMFT.☆64Jun 12, 2026Updated 3 months ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆227Updated this week