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Csp prototype#7

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bananenpampe wants to merge 8 commits intomainlab-cosmo/ShiftML:mainfrom csp_prototypelab-cosmo/ShiftML:csp_prototypeCopy head branch name to clipboard

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Commits on Jul 26, 2024

• Add ShiftML version 2 example, and correct the variable name in readme

  sovietdevil

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Commits on Jul 29, 2024

• Add mean and standard deviation functions to the ShiftML2.0 calculator.

  sovietdevil

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• Unify formats of different ShiftML versions, correct mistakes and simplify calculator functions.

  sovietdevil

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• Enlarge tolerance of regression check to avoid the error raised from numeric calculations.

  sovietdevil

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Commits on Jul 30, 2024

• Add structure prediction functions based on the ShiftML model

  sovietdevil

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• changes debugging level of ase calculator

  sovietdevil

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• A notebook example for the chemical structure identification based on the predicted chemical shielding.

  sovietdevil

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Commits on Aug 2, 2024

• Merge branch 'main' into csp_prototype

  bananenpampe

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