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  1. DensityCalculator DensityCalculator Public

    A TCL code for the calculation of mass/number density of a system.

    Tcl 16 7

  2. ContactAngleCalculator ContactAngleCalculator Public

    A TCL code for the calculation of contact angle of droplet wetting on solid substrates

    Tcl 8 4

  3. HydrogenBondCalculator HydrogenBondCalculator Public

    a Tcl code to calculate the 1D and 2D distributions of hydrogen bond density and strength

    Tcl 7 1

  4. AutoFunctionalization AutoFunctionalization Public

  5. process-OUTCAR process-OUTCAR Public

    This code can extract the positions or force from OUTCAR in VASP calculation for user-defined atom set

    Python

  6. HexagonRingCalculator HexagonRingCalculator Public

    a Tcl code to calculate the bond length and ring area of graphene, boron nitride, and other structures with 6-atom-ring.

    Tcl