Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)
☆17Aug 29, 2024Updated last year
Alternatives and similar repositories for DeepH-hybrid
Users that are interested in DeepH-hybrid are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆38Jul 14, 2026Updated 2 weeks ago
- ☆115Jan 27, 2026Updated 6 months ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆32Jun 24, 2026Updated last month
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆51Updated this week
- Tight-binding package written in Julia☆63Nov 19, 2023Updated 2 years ago
- AI Agents on 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.
- ☆29Oct 17, 2024Updated last year
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago
- Python code for twisting the 2D materials.☆30Dec 8, 2022Updated 3 years ago
- The documentation of DeepH-pack, the latest iteration of DeepH, unites all the preceding DeepH methodologies into a cohesive package. Thi…☆22Feb 27, 2026Updated 5 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆40Jul 21, 2026Updated last week
- Deep neural networks for density functional theory Hamiltonian.☆335Oct 7, 2024Updated last year
- Python wrappers for the Alloy Theoretic Automated Toolkit☆13Mar 19, 2013Updated 13 years ago
- Extended DeepH (xDeepH) method for magnetic materials.☆40Jun 14, 2023Updated 3 years ago
- Hamster.jl is a powerful Julia package to fit and run calculations with effective Hamiltonians to compute temperature-dependent optoelect…☆16Jul 22, 2026Updated last week
- 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.
- Cubic splines for Julia☆11May 16, 2022Updated 4 years ago
- Tutorials related to GPUMD☆108Apr 18, 2026Updated 3 months ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated last year
- Ab initio tight binding simuation package☆39Jul 3, 2026Updated 3 weeks ago
- AIRSS works together with VASP.☆16Dec 8, 2022Updated 3 years ago
- The code used in the work “Inverse Design of Promising Alloys for Electrocatalytic CO2 Reduction via Generative Graph Neural Networks Com…☆17Jun 28, 2025Updated last year
- PySlice is a Python package for simulating and analyzing multslice simulations from molecular dynamics trajectories. In addition to stand…☆15Updated this week
- Parallel Julia wrapper for SLEPc☆15Nov 29, 2024Updated last year
- ☆19Jul 11, 2026Updated 2 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- ☆19Oct 4, 2022Updated 3 years ago
- ☆17Dec 13, 2022Updated 3 years ago
- [DEPRECATED] A NEGF Python package for quantum transport simulations. We have moved! Please go to: https://github.com/deepmodeling/dpnegf☆15Jul 12, 2026Updated 2 weeks ago
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 years ago
- Python package for Moiré EXciton calculations☆16Aug 22, 2025Updated 11 months ago
- EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric☆13Oct 31, 2024Updated last year
- Free Energy Landscape analysis tool.☆32Feb 15, 2025Updated last year
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆13Aug 1, 2023Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A software package for calculating the electronic structure and topological properties of the tight-binding (TB) model.☆25Apr 15, 2026Updated 3 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- A python toolkit for deep learning in trajectory data mining☆13Dec 18, 2025Updated 7 months ago
- ☆20May 13, 2026Updated 2 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆15May 18, 2026Updated 2 months ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆14Dec 7, 2018Updated 7 years ago
- A generic solver for Ornstein-Zernike equations from liquid state theory☆15Apr 12, 2026Updated 3 months ago