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divelab avatar

divelab/AIRS

0
View on GitHub↗
780 stars·92 forks·Jupyter Notebook·GPL-3.0·13 viewswww.air4.science↗

AIRS

[license-image]:https://img.shields.io/badge/license-GPL3.0-green.svg [license-url]:https://github.com/divelab/AIRS/blob/main/LICENSE [contributing-image]:https://img.shields.io/badge/contributions-welcome-brightgreen.svg?style=flat

Features

  • Density Functional Theory - Artificial intelligence research tools for scientific applications.
  • Datasets and Databases - Benchmark dataset for quantum Hamiltonian prediction.
  • General Tools - Research-focused AI tools for scientific modeling and simulation.
  • Community Resources - Comprehensive resource list for AI for Science research.

Star history

Star history chart for divelab/airsStar history chart for divelab/airs

How this analysis was created: This summary and feature list are AI-generated from collected project material and can contain mistakes. Stars, license and language are imported from GitHub. Inclusion does not mean that we have tested or audited this project. Check the source documentation for any feature you depend on. Learn more on our About page.

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Projects sharing features with AIRS

These projects share indexed features with AIRS. Shared tags can include platform or build tooling; verify the primary use case before treating a result as a replacement.
  • aiforgreatgood/charge3netAIforGreatGood avatar

    AIforGreatGood/charge3net

    75View on GitHub↗

    Official implementation of ChargeE3Net, introduced in Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materials.

    Python
    View on GitHub↗75
  • airi-institute/nabladftAIRI-Institute avatar

    AIRI-Institute/nablaDFT

    237View on GitHub↗

    nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

    Python
    View on GitHub↗237
  • andreagrisafi/saltedandreagrisafi avatar

    andreagrisafi/SALTED

    45View on GitHub↗

    SALTED: Symmetry-Adapted Learning of Three-dimensional Electron Densities This repository contains an implementation of symmetry-adapted Gaussian Process Regression suitable to perform equivariant learning and prediction of the electron density of molecular and condensed-phase systems, together…

    Python
    View on GitHub↗45
  • acesuit/acehamiltonians.jlACEsuit avatar

    ACEsuit/ACEhamiltonians.jl

    17View on GitHub↗

    The ACEhamiltonians package is a Julia package that provides tools for constructing, fitting, and predicting self-consistent Hamiltonian and overlap matrices in solid-state systems. It is based on the atomic cluster expansion (ACE) approach and the associated ACEsuit package. The ACEhamiltonians…

    Julia
    View on GitHub↗17
Compare all 30 related projects→

Frequently asked questions

What does divelab/airs do?

[license-image]:https://img.shields.io/badge/license-GPL3.0-green.svg [license-url]:https://github.com/divelab/AIRS/blob/main/LICENSE [contributing-image]:https://img.shields.io/badge/contributions-welcome-brightgreen.svg?style=flat

What are the main features of divelab/airs?

The main features of divelab/airs are: Density Functional Theory, Datasets and Databases, General Tools, Community Resources.

Which projects share features with divelab/airs?

Projects with overlapping indexed features include: aiforgreatgood/charge3net — Official implementation of ChargeE3Net, introduced in Higher-Order Equivariant Neural Networks for Charge Density… airi-institute/nabladft — nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset. andreagrisafi/salted — SALTED: Symmetry-Adapted Learning of Three-dimensional Electron Densities This repository contains an implementation… datamol-io/molfeat — molfeat - the hub for all your molecular featurizers Docs | Homepage. dbt-labs/docs.getdbt.com — We use docusaurus to power docs.getdbt.com. acesuit/acehamiltonians.jl — The ACEhamiltonians package is a Julia package that provides tools for constructing, fitting, and predicting…