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February 21, 2026 16:05
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I think we need to fix some of the paths and maybe some data is missing? In the data i downlaod fromt the s3 bucket, |
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Summary
ACONFL benchmark of hydrocarbon conformer relative energies with accurate reference PNO-LCCSD(T)-F12 / AVQZ reference energies.
Conformational Energy Benchmark for Longer n-Alkane Chains
Sebastian Ehlert, Stefan Grimme, and Andreas Hansen
The Journal of Physical Chemistry A 2022 126 (22), 3521-3535
DOI: 10.1021/acs.jpca.2c02439
Linked issue
Resolves #
Progress
Testing
MACE-OMOL,MACE-POLAR
New decorators/callbacks