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  1. tmQM tmQM Public

    tmQM dataset files

    q 54 9

  2. tmQMg tmQMg Public

    Repository for the tmQMg dataset files and analysis scripts.

    Python 14 6

  3. HyDGL HyDGL Public

    Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.

    Python 13 4

  4. tmQMg-L tmQMg-L Public

    Repository for the tmQMg-L dataset files.

    Python 13 3

  5. tmcinvdes tmcinvdes Public

    Public repository for publication "Deep Generative Model for the Dual-Objective Inverse Design of Metal Complexes"

    Python 7 1

  6. AABBA AABBA Public

    AABBA is a Python library for applying autocorrelation (AC) functions

    Python 3 2

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