[ICLR 2026] Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials
☆27Oct 4, 2026Updated this 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:
- Ab initio tight binding simuation package☆42Jul 3, 2026Updated 3 months ago
- MCP tools to connect LLMs and ABACUS jobs☆29Apr 7, 2026Updated 6 months ago
- ☆16Apr 8, 2025Updated last year
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Sep 28, 2026Updated last week
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 5 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.
- The pytorch implement of papar《AI-accelerated Discovery of Altermagnetic Materials》☆19Mar 19, 2026Updated 6 months ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆14Dec 7, 2018Updated 7 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆41Aug 19, 2026Updated last month
- do the performance test of ABACUS☆28Sep 16, 2026Updated 3 weeks 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 9 months ago
- ☆14Apr 9, 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
- python workflow for GW-BSE calculation☆32Jun 16, 2023Updated 3 years ago
- Symmetry analysis and symmetrize in Wannier orbitals☆45Apr 26, 2024Updated 2 years 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.
- Examples for the TB2J code☆23Oct 9, 2025Updated last year
- ☆12Mar 16, 2021Updated 5 years ago
- Interfacial Phonon code☆30Jul 31, 2022Updated 4 years ago
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated last month
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆16Aug 31, 2026Updated last month
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 6 months ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆17Sep 11, 2026Updated 3 weeks ago
- DensityTool post-processing program for VASP☆32Nov 29, 2023Updated 2 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆37Nov 10, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆24Sep 22, 2026Updated 2 weeks ago
- WanTiBEXOS code repository☆18Updated this week
- 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
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Aug 5, 2026Updated 2 months ago
- Utility scripts and programs for VASP calculations☆32Sep 22, 2026Updated 2 weeks ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆123Jul 20, 2026Updated 2 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Sep 29, 2026Updated last week
- A Toolkit for GPUMD&NEP☆186Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 6 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 4 months ago
- A cellular automaton for simulation solid state reactions☆20Sep 14, 2026Updated 3 weeks ago
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆16Oct 2, 2026Updated last week
- PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structur…☆39May 29, 2026Updated 4 months ago
- Pragmatic scripts to plot and process VASP output, mostly for MD.☆14Oct 15, 2020Updated 5 years ago
- Sum-of-Gaussians Neural Network (SOG-Net) is a lightweight and versatile framework for integrating long-range interactions into machine l…☆35Dec 23, 2025Updated 9 months ago