Extended DeepH (xDeepH) method for magnetic materials.
☆40Jun 14, 2023Updated 2 years ago
Alternatives and similar repositories for xDeepH
Users that are interested in xDeepH are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆115Jan 27, 2026Updated 3 months ago
- Deep neural networks for density functional theory Hamiltonian.☆328Oct 7, 2024Updated last year
- ☆29Oct 17, 2024Updated last year
- Tight-binding package written in Julia☆63Nov 19, 2023Updated 2 years ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆33Apr 27, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated last year
- A program to do spin correlated nonadiabatic molecular dynamics (NAMD).☆13Jun 5, 2025Updated 11 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆47Apr 10, 2026Updated 3 weeks ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆197Updated this week
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆40Dec 17, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 5 months ago
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆12Oct 6, 2022Updated 3 years ago
- graph2mat: Graph to matrix conversion☆23Jan 19, 2026Updated 3 months ago
- KPROJ: A Band Unfolding Program☆49Feb 6, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆110Mar 19, 2026Updated last month
- ☆13Nov 2, 2024Updated last year
- Some useful vasp scripts and tools☆22Dec 7, 2019Updated 6 years ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆31Mar 14, 2026Updated last month
- A Foundation Model for Crystal Structure Generation and Prediction☆143Mar 31, 2026Updated last month
- A software package for calculating the electronic structure and topological properties of the tight-binding (TB) model.☆25Apr 15, 2026Updated 2 weeks ago
- A package for density functional approximation using machine learning.☆27Sep 18, 2020Updated 5 years ago
- Examples for the TB2J code☆20Oct 9, 2025Updated 6 months ago
- 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 4 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Official implementation of DeepDFT model☆90Feb 28, 2023Updated 3 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- plane wave basis set density functional thoery code☆19Mar 29, 2026Updated last month
- URL links to phonondb data☆38Feb 16, 2026Updated 2 months ago
- Ab initio tight binding simuation package☆39Dec 3, 2025Updated 5 months ago
- A versatile Gutzwiller solver to optimize the single Slater determinant and local many-body degrees of freedom simultaneously within the …☆16Mar 19, 2020Updated 6 years ago
- ☆15Jan 30, 2022Updated 4 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆73Feb 21, 2025Updated last year
- Python package for detecting spin space group on top of spglib☆21Oct 29, 2025Updated 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆24Aug 16, 2018Updated 7 years ago
- Python code for twisting the 2D materials.☆30Dec 8, 2022Updated 3 years ago
- Generate symmetrized force constants☆27Updated this week
- Code for reviewers☆12Oct 8, 2024Updated last year
- Monte Carlo simulation of 2D Ising Model. Final project of the LoCP-A course during 2020/2021 at Unipd☆15Feb 23, 2022Updated 4 years ago
- ☆25Jan 5, 2026Updated 3 months ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆31Oct 2, 2025Updated 7 months ago