HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
☆32Jun 24, 2026Updated last month
Alternatives and similar repositories for HPRO
Users that are interested in HPRO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)☆17Aug 29, 2024Updated last year
- ☆115Jan 27, 2026Updated 6 months ago
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago
- ☆13Nov 2, 2024Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆216Updated this week
- 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.
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆116Jul 20, 2026Updated last week
- ☆29Oct 17, 2024Updated last year
- ☆11Apr 2, 2024Updated 2 years ago
- 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
- Embedding module for VASP and tools for its use.☆10Jul 1, 2026Updated 3 weeks ago
- Python code for twisting the 2D materials.☆30Dec 8, 2022Updated 3 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆51Updated this week
- ☆27Jul 17, 2026Updated last week
- 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
- 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.
- Deep neural networks for density functional theory Hamiltonian.☆335Oct 7, 2024Updated last year
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 4 years ago
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆27May 22, 2026Updated 2 months ago
- A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstructi…☆15Sep 23, 2025Updated 10 months ago
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆35Dec 19, 2024Updated last year
- Python package for detecting spin space group on top of spglib☆22Oct 29, 2025Updated 9 months ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆20Jun 10, 2026Updated last month
- Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.☆14Jun 22, 2026Updated last month
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- 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.
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆36Dec 5, 2025Updated 7 months ago
- Repository of TBPLaS (tight-binding package for large-scale simulation)☆18Apr 11, 2024Updated 2 years ago
- ☆19May 30, 2019Updated 7 years ago
- A Julia package for calculating irreducible Brillouin zones for 2D or 3D crystal structures.☆37Aug 12, 2025Updated 11 months ago
- Tight-binding package written in Julia☆63Nov 19, 2023Updated 2 years ago
- Extended DeepH (xDeepH) method for magnetic materials.☆40Jun 14, 2023Updated 3 years ago
- ☆17Sep 17, 2025Updated 10 months ago
- A playground for Wannier functions☆42Jun 8, 2026Updated last month
- A Julia wrapper for the spglib C-API☆24Jun 22, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- This is a package developed in the Mesoscience Lab to perform Hierarchy of Pure State (HOPS) calculations using an adaptive basis that pr…☆17May 11, 2026Updated 2 months ago
- Python library for computing properties of stable and plunging orbits around a spinning black hole☆30Jun 6, 2024Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆40Jul 21, 2026Updated last week
- Create atomistic structures with ASE, rdkit and packmol☆27Updated this week
- MACE foundation models (MP, OMAT, mh-1)☆286Jul 12, 2026Updated 2 weeks ago
- A library to locate exceptional points and to reconstruct eigenvalues loci☆16Mar 6, 2026Updated 4 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆57Jul 11, 2026Updated 2 weeks ago