SCUT-CCMP Group

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We are appreciated if you feel these tools helpful and cite the following works:
  • Two-Dimensional Semiconducting Boron Monolayers, Shao-Gang Xu, Xiao-Tian Li, Yu-Jun Zhao, Ji-Hai Liao, Wang-Ping Xu, Xiao-Bao Yang*, and Hu Xu*, J. Am. Chem. Soc. , 139, 17233 (2017).
  • An intrinsic representation of atomic structure: from clusters to periodic systems, Xiao-Tian Li, Shao-Gang Xu, Xiao-Bao Yang, and Yu-Jun Zhao*, J. Chem. Phys., 147, 144106 (2017).
  • Geometrical eigen-subspace framework based molecular conformation representation for efficient structure recognition and comparison, Xiao-Tian Li, Shao-Gang Xu, Xiao-Bao Yang, and Yu-Jun Zhao*, J. Chem. Phys. 146, 154108 (2017).

  • If you have any questions, please contact ChangChun He: changchun_he@foxmail.com.
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    Symmetry

    1.symmetry permutaions table
    structure type : symmetry precision:


    2. space group
    symmetry precision:


    3. primitive cell


    4. K-path (for band structure calculation)


    5. equivalent atoms
    structure type : symmetry precision:




    Structures Generation (crystal structure)

    1. generate specific cell configurations
    elements to insert: element to remove:
    # of point defects : symmetry precision:


    2. generate tetrahedron center sites ( for interstitials defects )
    atoms to insert : minimum distance between interstitial defect sites:


    3. generate specific volume supercell
    ! A primitive cell should be provided
    specific volume : dimension :


    4. generate specific volume configurations
    ! A primitive cell should be provided
    elements to insert: elements to remove: # of point defects:
    specific volume : dimension : symmetry precision:



    Structures Generation (molecule structure)

    1. generate configurations
    elements to insert: elements to remove:
    # of point defects: symmetry precision:





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