[ICLR 2026] Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials
☆29Oct 18, 2026Updated last week
Alternatives and similar repositories for NextHAM
Users that are interested in NextHAM 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 10 months ago
- Ab initio tight binding simuation package☆42Oct 22, 2026Updated last week
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆37Nov 10, 2024Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆43Aug 19, 2026Updated 2 months ago
- MCP tools to connect LLMs and ABACUS jobs☆29Apr 7, 2026Updated 6 months ago
- 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.
- ☆16Apr 8, 2025Updated last year
- Library for Green’s function based electronic structure theory calculations☆29Apr 16, 2026Updated 6 months ago
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 5 years ago
- The pytorch implement of papar《AI-accelerated Discovery of Altermagnetic Materials》☆19Mar 19, 2026Updated 7 months ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆14Dec 7, 2018Updated 7 years ago
- DFT dataset and machine learning models for high entropy alloys☆33Apr 19, 2024Updated 2 years ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Oct 16, 2026Updated 2 weeks ago
- do the performance test of ABACUS☆29Sep 16, 2026Updated last month
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆13Aug 1, 2023Updated 3 years 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.
- An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential☆14Jul 2, 2026Updated 3 months ago
- python workflow for GW-BSE calculation☆32Jun 16, 2023Updated 3 years ago
- ☆15Apr 9, 2025Updated last year
- This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCA…☆14Jun 30, 2025Updated last year
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆124Oct 12, 2026Updated 2 weeks ago
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- Symmetry analysis and symmetrize in Wannier orbitals☆46Oct 16, 2026Updated 2 weeks ago
- ☆12Mar 16, 2021Updated 5 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.
- Python scripts for generating moiré lattices in twisted bilayer 2D materials and creating TMDC nanotubes.☆11Oct 13, 2024Updated 2 years ago
- This package is for constructing of the LAttice Wannier Functions and other types of Wannier functions.☆12Oct 11, 2026Updated 2 weeks ago
- Examples for the TB2J code☆23Oct 9, 2025Updated last year
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated 2 months ago
- Electron-phonon coupling with any functional☆13Jan 26, 2026Updated 9 months ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆17Sep 11, 2026Updated last month
- Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)☆13May 3, 2024Updated 2 years ago
- Interfacial Phonon code☆30Jul 31, 2022Updated 4 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆24Sep 22, 2026Updated last month
- 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.
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 7 months ago
- DensityTool post-processing program for VASP☆32Nov 29, 2023Updated 2 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆17Aug 31, 2026Updated last month
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 5 years ago
- Phonon dynamical structure factor calculation☆13Aug 11, 2023Updated 3 years ago
- A Foundation Model for Crystal Structure Generation and Prediction☆154Mar 31, 2026Updated 6 months ago