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 last month
- Deep neural networks for density functional theory Hamiltonian.☆324Oct 7, 2024Updated last year
- ☆29Oct 17, 2024Updated last year
- Tight-binding package written in Julia☆61Nov 19, 2023Updated 2 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆23Sep 3, 2024Updated last year
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆47Updated this week
- A program to do spin correlated nonadiabatic molecular dynamics (NAMD).☆13Jun 5, 2025Updated 9 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆190Updated this week
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 3 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☆21Jan 19, 2026Updated 2 months ago
- KPROJ: A Band Unfolding Program☆48Feb 6, 2025Updated last year
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆102Mar 11, 2026Updated 2 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆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☆30Mar 14, 2026Updated last week
- 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
- A Foundation Model for Crystal Structure Generation and Prediction☆136Updated this week
- A software package for calculating the electronic structure and topological properties of the tight-binding (TB) model.☆25Mar 15, 2024Updated 2 years ago
- A package for density functional approximation using machine learning.☆27Sep 18, 2020Updated 5 years ago
- Examples for the TB2J code☆20Oct 9, 2025Updated 5 months ago
- Official implementation of DeepDFT model☆87Feb 28, 2023Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- URL links to phonondb data☆34Feb 16, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- plane wave basis set density functional thoery code☆19May 26, 2025Updated 9 months ago
- Ab initio tight binding simuation package☆38Dec 3, 2025Updated 3 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☆71Feb 21, 2025Updated last year
- Python package for detecting spin space group on top of spglib☆20Oct 29, 2025Updated 4 months ago
- ☆24Aug 16, 2018Updated 7 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Python code for twisting the 2D materials.☆30Dec 8, 2022Updated 3 years ago
- Generate symmetrized force constants☆27Mar 17, 2026Updated last 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 2 months ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆29Oct 2, 2025Updated 5 months ago
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆30Jun 25, 2025Updated 9 months ago