API

Here you can find more detailed documentation of the the code as extracted from the docstrings.

• dscribe package
  • Subpackages
    • dscribe.core package
      • Submodules
      • dscribe.core.lattice module
        • Lattice
      • dscribe.core.system module
        • System
      • Module contents
    • dscribe.descriptors package
      • Submodules
      • dscribe.descriptors.acsf module
        • ACSF
      • dscribe.descriptors.coulombmatrix module
        • CoulombMatrix
      • dscribe.descriptors.descriptor module
        • Descriptor
      • dscribe.descriptors.descriptorglobal module
        • DescriptorGlobal
      • dscribe.descriptors.descriptorlocal module
        • DescriptorLocal
      • dscribe.descriptors.descriptormatrix module
        • DescriptorMatrix
      • dscribe.descriptors.ewaldsummatrix module
        • EwaldSumMatrix
      • dscribe.descriptors.lmbtr module
        • LMBTR
      • dscribe.descriptors.mbtr module
        • MBTR
        • check_geometry()
        • check_grid()
        • check_weighting()
      • dscribe.descriptors.sinematrix module
        • SineMatrix
      • dscribe.descriptors.soap module
        • SOAP
      • dscribe.descriptors.valleoganov module
        • ValleOganov
      • Module contents
    • dscribe.kernels package
      • Submodules
      • dscribe.kernels.averagekernel module
        • AverageKernel
      • dscribe.kernels.localsimilaritykernel module
        • LocalSimilarityKernel
      • dscribe.kernels.rematchkernel module
        • REMatchKernel
      • Module contents
    • dscribe.utils package
      • Submodules
      • dscribe.utils.dimensionality module
        • is1d()
        • is2d()
      • dscribe.utils.geometry module
        • get_adjacency_list()
        • get_adjacency_matrix()
        • get_extended_system()
      • dscribe.utils.species module
        • get_atomic_numbers()
        • symbols_to_numbers()
      • dscribe.utils.stats module
        • system_stats()
      • Module contents
  • Submodules
  • dscribe.ext module
    • ACSFWrapper
      • ACSFWrapper.atomic_numbers
      • ACSFWrapper.create()
      • ACSFWrapper.g2_params
      • ACSFWrapper.g3_params
      • ACSFWrapper.g4_params
      • ACSFWrapper.g5_params
      • ACSFWrapper.get_number_of_features()
      • ACSFWrapper.n_g2
      • ACSFWrapper.n_g3
      • ACSFWrapper.n_g4
      • ACSFWrapper.n_g5
      • ACSFWrapper.n_type_pairs
      • ACSFWrapper.n_types
      • ACSFWrapper.r_cut
    • CellList
      • CellList.get_neighbours_for_index()
      • CellList.get_neighbours_for_position()
    • CellListResult
      • CellListResult.distances
      • CellListResult.distances_squared
      • CellListResult.indices
    • CoulombMatrix
      • CoulombMatrix.create()
      • CoulombMatrix.derivatives_numerical()
    • ExtendedSystem
      • ExtendedSystem.atomic_numbers
      • ExtendedSystem.indices
      • ExtendedSystem.positions
    • MBTRWrapper
      • MBTRWrapper.get_k1()
      • MBTRWrapper.get_k2()
      • MBTRWrapper.get_k2_local()
      • MBTRWrapper.get_k3()
      • MBTRWrapper.get_k3_local()
    • SOAPGTO
      • SOAPGTO.create()
      • SOAPGTO.derivatives_analytical()
      • SOAPGTO.derivatives_numerical()
    • SOAPPolynomial
      • SOAPPolynomial.create()
      • SOAPPolynomial.derivatives_numerical()
    • extend_system()
  • Module contents