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usnistgov / alignn Public

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v2024.8.27

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knc6 released this 29 Aug 20:52

· 41 commits to main since this release

3397aa6

This commit was created on github.com and signed with GitHub’s verified signature.

GPG key ID: B5690EEEBB952194

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Added MPtraj/mpf models using the 1.5 mil dataset as well as new dft_3d based models

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