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Csp prototype #7

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Csp prototype #7

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Commits on Jul 26, 2024

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

    @sovietdevil
    sovietdevil committed Jul 26, 2024
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Commits on Jul 29, 2024

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

    @sovietdevil
    sovietdevil committed Jul 29, 2024
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  2. Unify formats of different ShiftML versions, correct mistakes and sim… 

    …plify calculator functions.
    @sovietdevil
    sovietdevil committed Jul 29, 2024
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  3. Enlarge tolerance of regression check to avoid the error raised from … 

    …numeric calculations.
    @sovietdevil
    sovietdevil committed Jul 29, 2024
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Commits on Jul 30, 2024

  1. Add structure prediction functions based on the ShiftML model

    @sovietdevil
    sovietdevil committed Jul 30, 2024
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  2. changes debugging level of ase calculator

    @sovietdevil
    sovietdevil committed Jul 30, 2024
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  3. A notebook example for the chemical structure identification based on… 

    … the predicted chemical shielding.
    @sovietdevil
    sovietdevil committed Jul 30, 2024
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Commits on Aug 2, 2024

  1. Merge branch 'main' into csp_prototype

    @bananenpampe
    bananenpampe authored Aug 2, 2024
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