https://github.com/XanaduAI/GradDFT

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
https://github.com/XanaduAI/GradDFT

deep-learning density-functional-theory differentiable-computing flax jax pyscf python quantum-chemistry scientific-computing

Last synced: 3 months ago
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GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

• Host: GitHub
• URL: https://github.com/XanaduAI/GradDFT
• Owner: XanaduAI
• License: apache-2.0
• Created: 2023-05-15T16:18:25.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2024-02-13T16:05:53.000Z (9 months ago)
• Last Synced: 2024-04-09T03:17:23.313Z (7 months ago)
• Topics: deep-learning, density-functional-theory, differentiable-computing, flax, jax, pyscf, python, quantum-chemistry, scientific-computing
• Language: Python
• Homepage:
• Size: 181 MB
• Stars: 65
• Watchers: 3
• Forks: 3
• Open Issues: 11
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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