Download
DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS.
Features
- Deep neural networks for density functional theory Hamiltonian
- Prepare the Julia 1.6.6 interpreter
- One of the supported DFT packages is required to obtain the dataset and calculate the overlap matrix for large-scale material systems
- Train is a part of DeepH-pack
- Inference is a part of DeepH-pack
- Documentation available
Project Samples
Categories
Data VisualizationLicense
GNU Library or Lesser General Public License version 3.0 (LGPLv3)Follow DeepH-pack
Other Useful Business Software
Cut Data Warehouse Costs up to 54% with BigQuery
BigQuery delivers up to 54% lower TCO than cloud alternatives. Migrate from legacy or competing warehouses using free BigQuery Migration Service with automated SQL translation. Get serverless scale with no infrastructure to manage, compressed storage, and flexible pricing—pay per query or commit for deeper discounts. New customers get $300 in free credit.
Rate This Project
Login To Rate This Project
User Reviews
Be the first to post a review of DeepH-pack!
