Update README.md to clarify optimization criteria

openforcefield / qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.

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Update README.md to clarify optimization criteria #374

Closed lilyminium closed 2 months ago

lilyminium commented 2 months ago

Unfortunately the dataset was created with an incorrect description that the procedure used the 'GAU_LOOSE' convergence criteria. In fact, the default 'GAU' is used. This PR updates the description adn clarifies for future viewers.