The documentation of DeepH-pack, the latest iteration of DeepH, unites all the preceding DeepH methodologies into a cohesive package. This advanced version has been meticulously rewritten with JAX, enhancing its efficiency and capabilities.
☆24Feb 27, 2026Updated 6 months ago
Alternatives and similar repositories for DeepH-pack-docs
Users that are interested in DeepH-pack-docs 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…☆42Updated this week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆40Aug 19, 2026Updated last month
- Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)☆17Aug 29, 2024Updated 2 years ago
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆12Oct 6, 2022Updated 3 years ago
- A Benchmark for Extracting Experiments from Scientific Literature | ICML'26 AI4Science!☆17Jul 29, 2026Updated last month
- 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.
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- ☆12Jul 20, 2026Updated last month
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆32Jun 24, 2026Updated 2 months ago
- Material of the seminar "Julia for Materials Modelling"☆31Jun 23, 2023Updated 3 years ago
- Hamster.jl is a powerful Julia package to fit and run calculations with effective Hamiltonians to compute temperature-dependent optoelect…☆16Sep 2, 2026Updated 2 weeks ago
- Python code for twisting the 2D materials.☆31Dec 8, 2022Updated 3 years ago
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- An adaptive/incremental kNN and Range Search query implementation in Julia☆11May 6, 2023Updated 3 years ago
- A Julian abstract interface for atomistic calculators.☆17Feb 17, 2026Updated 7 months 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.
- ☆20May 7, 2024Updated 2 years ago
- ☆28Aug 20, 2025Updated last year
- Extended DeepH (xDeepH) method for magnetic materials.☆41Jun 14, 2023Updated 3 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- Calculating electron-phonon couplings with DFTB.☆11Jul 1, 2026Updated 2 months ago
- ☆23Dec 11, 2024Updated last year
- A phonon irreducible representations calculator☆24Apr 11, 2024Updated 2 years ago
- PySlice is a Python package for simulating and analyzing multslice simulations from molecular dynamics trajectories. In addition to stand…☆16Sep 11, 2026Updated last week
- A playground for Wannier functions☆43Sep 10, 2026Updated last week
- 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.
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated last month
- ☆34Updated this week
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 9 months ago
- AIRSS works together with VASP.☆16Dec 8, 2022Updated 3 years ago
- Free Energy Landscape analysis tool.☆32Aug 17, 2026Updated last month
- Tools related to X-ray absorption spectroscopy (XAS)☆19Jul 5, 2024Updated 2 years ago
- Julia package for studying electron-phonon coupling☆17Updated this week
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆30Sep 1, 2026Updated 2 weeks 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.
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆33Updated this week
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆22Updated this week
- Official implement of SPHNet and WANet☆20Dec 16, 2025Updated 9 months ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 8 years ago
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated 2 years ago
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆13Aug 1, 2023Updated 3 years ago
- 🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction☆32Dec 6, 2025Updated 9 months ago