Accelerated DFT is a cloud-native, GPU-accelerated DFT program for molecular systems engineered by Microsoft offered through Azure Quantum Elements.
This repository contains benchmarking data and sample inputs for Accelerated DFT as detailed in this preprint.
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- Geometries of 329 molecules comprising the test set (geometries.tar.gz)
- Accelerated-DFT input files and settings used to run calculations on the test set input_spe-m062x.ipynb , input_spe-wb97x.ipynb
- Accelerated-DFT output files for the test set using both M06-2X and wB97x functionals (m062x_results.tar.gz , wb97x_results.tar.gz)
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- single point energy example input spe.ipynb
- single point force example input spf.ipynb
- geometry optimization example input go.ipynb
- full Hessian example input fh.ipynb
- Born-Oppenheimer molecular dynamics example input bomd.ipynb
The sameples included in this project are for reference only. You need an active Accelerated DFT service (which supplies you the access key) to run the samples.
If you are interested in trying out Accelerated DFT, please sign up for private preview of Azure Quantum Elements.
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