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aim2dat.utils.strct
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Installation
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Overview and Package Dependencies
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Windows operating systems
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User Guide
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Overview
Structural Analysis & Manipulation
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
High-
throughput Workflows
Handling complex workflows using the workflow builders
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throughput calculations using CP2K
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Plot class
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Function Analysis
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learn integration
Examples
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Example List
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
(p
DOS) from CP2K output-
files
Plotting the band structure and projected density of states
(p
DOS) from FHI-
aims output files
Plotting the band structure, projected density of states
(p
DOS) and thermal properties from phonopy output-
files
Plotting the band structure and projected density of states
(p
DOS) from Quantum ESPRESSO output-
files
Plotting the band structure and projected density of states
(p
DOS) from Materials Project
Plotting atomic partial charges from Critic2 output-
files
Plotting planar fields from Critic2 output files
Using the Simple
Plot 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
Python API
Python API
aim2dat
aim2dat
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aim2dat.
utils.
strct
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aim2dat.utils.strct
ΒΆ
Utility functions used for atomic structures.
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