aim2dat documentation
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    aim2dat
    • Installation
    • User Guide
    • Examples
    • Python API
    • AiiDA Processes
    • Changelog
    aim2dat
      • Overview and Package Dependencies
        • Windows operating systems
        • Linux operating systems
      • Overview
      • Structural Analysis & Manipulation
        • Representation of molecules and crystals
        • Handling multiple structures at once
        • Analysis methods
        • Interfaces to online databases and random crystal generation
        • Creating surfaces from bulk crystals
      • High-throughput Workflows
        • Handling complex workflows using the workflow builders
        • Running high-throughput calculations using CP2K
      • Plots
        • Plotting with the SimplePlot class
        • Common features
        • Subplots and grids
      • Function Analysis
      • Machine Learning
        • Scikit-learn integration
      • Example List
        • Creating a discretized grid to analyse functions
        • Comparing two functions on a discretized grid
        • Plotting the band structure and projected density of states (pDOS) from CP2K output-files
        • Plotting the band structure and projected density of states (pDOS) from FHI-aims output files
        • Plotting the band structure, projected density of states (pDOS) and thermal properties from phonopy output-files
        • Plotting the band structure and projected density of states (pDOS) from Quantum ESPRESSO output-files
        • Plotting the band structure and projected density of states (pDOS) from Materials Project
        • Plotting atomic partial charges from Critic2 output-files
        • Plotting planar fields from Critic2 output files
        • Using the SimplePlot class as a flexible plotting framework
        • How to use the plots package to plot a x-ray absorption spectrum
        • Calculating the coordination numbers for different atomic sites
        • Adding and Rotating Molecules in Crystals
        • Querying the structure pool for the Cs-Te binary system
        • Calculating the F-Fingerprint to compare crystal structures
        • Pressure and Strain Transformations in the Crystal
      • aim2dat
        • Subpackages
          • aim2dat.aiida_data
            • Submodules
              • aim2dat.aiida_data.gaussian_cube_data
              • aim2dat.aiida_data.surface_data
          • aim2dat.aiida_workflows
            • Submodules
              • aim2dat.aiida_workflows.utils
              • aim2dat.aiida_workflows.workflow_builder
          • aim2dat.fct
            • Submodules
              • aim2dat.fct.discretization
              • aim2dat.fct.fingerprint
              • aim2dat.fct.function_comparison
              • aim2dat.fct.hull
              • aim2dat.fct.smearing
          • aim2dat.io
            • Subpackages
              • aim2dat.io.cp2k
            • Submodules
              • aim2dat.io.cif
              • aim2dat.io.critic2
              • aim2dat.io.fhi_aims
              • aim2dat.io.phonopy
              • aim2dat.io.qe
              • aim2dat.io.utils
              • aim2dat.io.xmgrace
              • aim2dat.io.yaml
              • aim2dat.io.zeo
          • aim2dat.ml
            • Submodules
              • aim2dat.ml.cell_grid_search
              • aim2dat.ml.kernels
              • aim2dat.ml.metrics
              • aim2dat.ml.transformers
              • aim2dat.ml.utils
          • aim2dat.plots
          • aim2dat.strct
            • Subpackages
              • aim2dat.strct.ext_analysis
                • Submodules
                  • aim2dat.strct.ext_analysis.decorator
              • aim2dat.strct.ext_manipulation
                • Submodules
                  • aim2dat.strct.ext_manipulation.decorator
            • Submodules
              • aim2dat.strct.strct_io
          • aim2dat.utils
            • Submodules
              • aim2dat.utils.chem_formula
              • aim2dat.utils.dict_tools
              • aim2dat.utils.element_properties
              • aim2dat.utils.maths
              • aim2dat.utils.space_groups
              • aim2dat.utils.units
      • AiiDA Processes
      • Changelog

    OverviewΒΆ

    Structural Analysis & Manipulation
    High-throughput Workflows
    Plots
    Function Analysis
    Machine Learning
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