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Commit 4b01c840 authored by Aakash Ashok Naik's avatar Aakash Ashok Naik :eyes:
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update readme

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......@@ -102,7 +102,7 @@ One can acess individually different properties using element symbol as followin
```
webele.C.atomic_radius
lda.C.melting_point
webele.C.melting_point
```
To get a list of properties accessible one can just press Tab after typing in `webele.C.`
......
# Description
# atomic-features-package
Unified package that contains atomic-features from various sources like PYMATGEN,MAGPIE,LDA2015 amd FHI_dft can be imported into Jupyter-notebook for performing various machine learning studies
Unified package that contains atomic-features from various sources like PYMATGEN,MAGPIE,LDA2015,WEBELEMENTS and FHI_dft can be imported into Jupyter-notebook for performing various machine learning studies
**-------------------------------------------------------------------------------------------------------------------------------------------------------**
# Getting Started
......@@ -14,7 +14,7 @@ To install this package download it as tar.gz archive. Then use the following co
```from atomicfeaturespackage.atomicproperties import periodictable```
This module is a visualization tool that allows us to visualize atomic properites of all elements accross periodic table as a heatmap. Currently, this tool is able to visualize atomic properties acessible from atomic_properties_dft and atomic_properties_lda2015 module.
This module is a visualization tool that allows us to visualize atomic properites of all elements accross periodic table as a heatmap. Currently, this tool is able to visualize atomic properties acessible from atomic_properties_dft,atomic_properties_magpie,atomic_properties_pymat and atomic_properties_lda2015 module.
Below is an example line of code you need to run to visualize data calculated via the HSE06 functional and spinless settings.
......@@ -93,3 +93,17 @@ To get a list of properties accessible one can just press Tab after typing in `l
Use symbol method from atomic_properties_lda2015 module to acess property of interest of elements at once in similar manner as described for atomic_properties_dft module above.
**-------------------------------------------------------------------------------------------------------------------------------------------------------**
```from atomicfeaturespackage.atomicproperties import atomic_properties_webele as webele```
This module contains several atomic features accessible from Webelements website
One can acess individually different properties using element symbol as following
```
webele.C.atomic_radius
webele.C.melting_point
```
To get a list of properties accessible one can just press Tab after typing in `webele.C.`
Use symbol method from atomic_properties_webele module to acess property of interest of elements at once in similar manner as described for atomic_properties_dft module above.
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