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Popular repositories

  1. synthetic_coordinates synthetic_coordinates Public

    Forked from TUM-DAML/synthetic_coordinates

    Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)

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  2. 18S191 18S191 Public

    Forked from mitmath/computational-thinking

    Course 18.S191 at MIT, Spring 2021 - Introduction to computational thinking with Julia:

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  3. QuantumLab.jl QuantumLab.jl Public

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    A workbench for Quantum Chemistry and Quantum Physics in Julia

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  4. biopandas biopandas Public

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    Working with molecular structures in pandas DataFrames

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  5. csh4lmp csh4lmp Public

    Forked from chiang-yuan/csh4lmp

    The computational modeling tool for custom atomistic model of calcium-silicate-hydrates (C-S-H)

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  6. deepmd-kit deepmd-kit Public

    Forked from deepmodeling/deepmd-kit

    A deep learning package for many-body potential energy representation and molecular dynamics

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