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https://github.com/lmmentel/mendeleev
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
https://github.com/lmmentel/mendeleev
chemistry electronegativity electronegativity-scales elements ions isotope-properties isotopes mendeleev periodic-table periodic-tables physical-properties
Last synced: 1 day ago
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A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
- Host: GitHub
- URL: https://github.com/lmmentel/mendeleev
- Owner: lmmentel
- License: mit
- Created: 2019-08-25T13:12:03.000Z (over 5 years ago)
- Default Branch: master
- Last Pushed: 2024-05-22T20:51:21.000Z (9 months ago)
- Last Synced: 2024-05-23T01:05:28.573Z (9 months ago)
- Topics: chemistry, electronegativity, electronegativity-scales, elements, ions, isotope-properties, isotopes, mendeleev, periodic-table, periodic-tables, physical-properties
- Language: Python
- Homepage: https://mendeleev.readthedocs.io
- Size: 9.45 MB
- Stars: 197
- Watchers: 9
- Forks: 39
- Open Issues: 14
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGES.rst
- License: LICENSE
- Citation: CITATION.cff
- Authors: AUTHORS.rst
Awesome Lists containing this project
- awesome-nuclear - mendeleev
README
[](https://mendeleev.readthedocs.org)
[](https://pypi.python.org/pypi/mendeleev)
[](https://opensource.org/licenses/MIT)
[](https://anaconda.org/conda-forge/mendeleev)
[](https://github.com/lmmentel/mendeleev/actions/workflows/main.yml)
[](https://pepy.tech/project/mendeleev)
[](https://zenodo.org/badge/latestdoi/204296088)
[](CODE_OF_CONDUCT.md)
Pythonic periodic table of elements
A package with a convenient python API for accessing various properties
of elements, ions and isotopes in the periodic table of elements.
Report Bug
·
Request Feature
·
Submit a Pull Request
> [!TIP]
> If you're looking for raw data behind ``mendeleev`` have a look at [mendeleev-data](https://github.com/lmmentel/mendeleev-data) repo.
>
> You can find **all data assets** in multiple formats:
> - csv,
> - html,
> - json,
> - sql,
> - markdown.
>
> All releases a tagged with the same version numbers as ``mendeeleev``.
## Table of Contents
- [Table of Contents](#table-of-contents)
- [About the project](#about-the-project)
- [Interactive web app](#interactive-web-app)
- [Installation](#installation)
- [Documentation](#documentation)
- [Data](#data)
- [Basic properties](#basic-properties)
- [Standardized colors schemes](#standardized-colors-schemes)
- [Size related properties](#size-related-properties)
- [Electronegativity scales](#electronegativity-scales)
- [Descriptive properties](#descriptive-properties)
- [Physical properties](#physical-properties)
- [Computed properties](#computed-properties)
- [Isotope properties](#isotope-properties)
- [Getting started](#getting-started)
- [Lists of elements](#lists-of-elements)
- [Isotopes](#isotopes)
- [Accesing data tables and the database](#accesing-data-tables-and-the-database)
- [Command line interface utility](#command-line-interface-utility)
- [Contributing](#contributing)
- [Issues](#issues)
- [Pull requests](#pull-requests)
- [Implementations in other languages](#implementations-in-other-languages)
- [License](#license)
- [Citing](#citing)
- [Funding](#funding)
---
source: [https://github.com/lmmentel/mendeleev](https://github.com/lmmentel/mendeleev)
---
## About the project
This package provides a convenient python API for accessing various
properties of elements, ions and isotopes in the periodic table of
elements.
Moreover it provides an easy to use interface to
[pandas](http://pandas.pydata.org/) and convenient visualization
functionality through [bokeh](http://bokeh.pydata.org/en/latest/) that
enables you to create customized periodic tables displaying various
properties.
Django Extensions is free and always will be. It is development and maintained by developers in an Open Source manner. Any support is welcome. You could help by writing documentation, pull-requests, report issues and/or translations.
iodic trends in the periodic tables. If you want to
look at some examples there are a few
[tutorials](http://mendeleev.readthedocs.io/en/stable/tutorials.html)
available as [jupyter notebooks](http://jupyter.org/).
### Interactive web app
If you would like to explore the data available in
[mendeleev](http://mendeleev.readthedocs.org) check out the interactive
web app at [mendeleev.herokuapp.com](http://mendeleev.herokuapp.com/)
where you can create your own periodic tables and visualize the
relations between various properties of elements.
## Installation
The preferred installation method is with
[conda](https://conda.io/docs/intro.html) and you can install the package from
the [conda-forge Anaconda channel](https://anaconda.org/conda-forge/mendeleev)
channel by
``` {.sourceCode .bash}
conda install -c lmmentel mendeleev=0.20.1
```
The package can also be installed using
[pip](https://pypi.python.org/pypi/pip)
``` {.sourceCode .bash}
pip install mendeleev
```
or [pipenv](https://pipenv.readthedocs.io/en/latest/)
``` {.sourceCode .bash}
pipenv install mendeleev
```
You can also install the most recent version from the repository:
``` {.sourceCode .bash}
pip install git+https://github.com/lmmentel/mendeleev.git
```
## Documentation
Full documentation is hosted on [Read the Docs](http://mendeleev.readthedocs.org/en/latest/).
There are also tutorials available as [Jupyter](https://jupyter.org/)
notebooks on [binder](https://mybinder.org/) where you can explore the examples interactively:
- [Quick start](https://mybinder.org/v2/gh/lmmentel/mendeleev/master?filepath=docs%2Fsource%2Fnotebooks%2Fquick_start.ipynb)
- [Bulk data access](https://mybinder.org/v2/gh/lmmentel/mendeleev/master?filepath=docs%2Fsource%2Fnotebooks%2Fbulk_data_access.ipynb)
- [Electronic Configuration](https://mybinder.org/v2/gh/lmmentel/mendeleev/master?filepath=docs%2Fsource%2Fnotebooks%2Felectronic_configuration.ipynb)
- [Ions](https://mybinder.org/v2/gh/lmmentel/mendeleev/master?filepath=docs%2Fsource%2Fnotebooks%2Fions.ipynb)
- [Visualizations](https://mybinder.org/v2/gh/lmmentel/mendeleev/master?filepath=docs%2Fsource%2Fnotebooks%2Fvisualizations.ipynb)
- [Advanced visualizations](https://mybinder.org/v2/gh/lmmentel/mendeleev/master?filepath=docs%2Fsource%2Fnotebooks%2Fadvanced_visualizations.ipynb)
## Data
A comprehensive list of the available data together with appropriate
references are available in the
[documentation](http://mendeleev.readthedocs.org). Here the most
important entries are listed:
### Basic properties
- atomic number
- atomic volume
- atomic weight
- block
- cas
- electrons
- electronic configuration
- group
- name
- neutrons
- mass number
- period
- protons
- series
- symbol
### Standardized colors schemes
- cpk\_color
- jmol\_color
- molcas\_gv\_color
### Size related properties
- atomic radius (Slater, Rahm)
- covalent radius (Bragg, Cordero, Pyykko)
- ionic radius
- metallic radius
- van der Waals radius (Alvarez, Batsanov, Bondi, Dreiding, MM3, RT,
Truhlar, UFF)
### Electronegativity scales
- Allen
- Allred & Rochow
- Cottrell & Sutton
- Ghosh
- Gordy
- Gunnarsson-Lundqvist
- Li & Xue
- Nagle
- Martynov & Batsanov
- Miedema
- Mulliken
- Pauling
- Robles-Bartolotti
- Sanderson
### Descriptive properties
- discoverers
- discovery location
- discovery year
- dipole year
- description
- name origin
- sources
- uses
### Physical properties
- boiling point
- C\6\
- critical temperature
- critical pressure
- density
- dipole polarizability
- electron affinity
- evaporation heat
- fusion heat
- gas basicity
- heat of formation
- ionization energies
- lattice constant
- lattice structure
- melting point
- oxidation states
- proton affinity
- specific heat capacity
- thermal conductivity
- triple point temperature
- triple point pressure
### Computed properties
- hardness
- softness
- electrophilicity
### Other properties
- abundance in the Earth's crust
- abundance in the sea
- geochemical class
- Glawe number
- Goldschmidt class
- InChI
- is monoisotopic
- is radioactive
- isotopes
- Mendeleev number
- NIST WebBook URL
- nuclear screening constants (Slater & Clementi)
### Isotope properties
- abundance
- abundance uncertainty
- discovery year
- g-factor
- g-factor uncertainty
- half life
- half life uncertainty
- radioactivity
- mass
- mass number
- parity
- quadrupole moment
- quadrupole moment uncertainty
- spin
## Getting started
The simplest way of accessing the element data is by importing elements
directly from the [mendeleev]{.title-ref} package by their symbols. For
example consider iron (Fe):
>>> from mendeleev import Fe
>>> Fe.name
'Iron'
>>> Fe.atomic_number
26
>>> Fe.thermal_conductivity
80.4
Another, more flexible way is through the `element` method that returns
the `Element` object:
>>> from mendeleev import element
The `element` method accepts unique identifiers: atomic number, atomic
symbol or element\'s name in English. To retrieve the entries on Silicon
by symbol type
``` {.sourceCode .python}
>>> si = element('Si')
>>> si.name
'Silicon'
```
Similarly to access the data by atomic number or element names type
``` {.sourceCode .python}
>>> al = element(13)
>>> al.name
'Aluminium'
>>> o = element('Oxygen')
>>> o.atomic_number
8
```
### Lists of elements
The `element` method also accepts list or tuple of identifiers and then
returns a list of `Element` objects
``` {.sourceCode .python}
>>> c, h, o = element(['C', 'Hydrogen', 8])
>>> c.name, h.name, o.name
('Carbon', 'Hydrogen', 'Oxygen')
```
#### Isotopes
The `isotopes` attribute returns a list of `Isotope` objects with the
following attributes per isotope
- `atomic_number`
- `mass`
- `abundance`
- `mass_number`
``` {.sourceCode .python}
>>> fe = element('Fe')
>>> for iso in fe.isotopes:
... print(iso)
26 55.93494 91.75% 56
26 56.93540 2.12% 57
26 57.93328 0.28% 58
26 53.93961 5.85% 54
```
The columns represent the attributes `atomic_number`, `mass`,
`abundance` and `mass_number` respectively.
### Accessing data tables and the database
[mendeleev](http://mendeleev.readthedocs.org) offers also methods for
accessing whole tables of data, e.g. table with the data on all isotopes
and methods for interacting directly with the database engine, for more
details see the [API
documentation](https://mendeleev.readthedocs.io/en/stable/code.html#accessing-data)
and [this
tutorial](https://mendeleev.readthedocs.io/en/stable/notebooks/02_tables.html).
### Command line interface utility
For those who work in the terminal there is a simple command line
interface (CLI) for printing the information about a given element. The
script name is [element.py]{.title-ref} and it accepts either the symbol
or name of the element or it\'s atomic number as an argument and prints
the data about it. For example, to print the properties of silicon type
``` {.sourceCode .bash}
$ element.py Si
_ _ _ _ _
_(_)(_)(_)(_)_ (_)
(_) (_)_ _
(_)_ _ _ _ (_)(_)
(_)(_)(_)(_)_ (_)
_ (_) (_)
(_)_ _ _ _(_)_ (_) _
(_)(_)(_)(_) (_)(_)(_)
Description
===========
Metalloid element belonging to group 14 of the periodic table. It is
the second most abundant element in the Earth's crust, making up 25.7%
of it by weight. Chemically less reactive than carbon. First
identified by Lavoisier in 1787 and first isolated in 1823 by
Berzelius.
Sources
=======
Makes up major portion of clay, granite, quartz (SiO2), and sand.
Commercial production depends on a reaction between sand (SiO2) and
carbon at a temperature of around 2200 °C.
Uses
====
Used in glass as silicon dioxide (SiO2). Silicon carbide (SiC) is one
of the hardest substances known and used in polishing. Also the
crystalline form is used in semiconductors.
Properties
==========
Abundance crust 282000
Abundance sea 2.2
Annotation
Atomic number 14
Atomic radius 132
Atomic radius rahm 232
Atomic volume 12.1
Atomic weight 28.085
Atomic weight uncertainty NaN
Block p
Boiling point 2628
C6 305
C6 gb 308
Cas 7440-21-3
Covalent radius bragg 117
Covalent radius cordero 111
Covalent radius pyykko 116
Covalent radius pyykko double 107
Covalent radius pyykko triple 102
Covalent radius slater 110
Cpk color #daa520
Density 2.33
Dipole polarizability 37.31
Discoverers Jöns Berzelius
Discovery location Sweden
Discovery year 1824
Electron affinity 1.38952
Electronic configuration [Ne] 3s2 3p2
En allen 11.33
En ghosh 0.178503
En pauling 1.9
Evaporation heat 383
Fusion heat 50.6
Gas basicity 814.1
Geochemical class major
Goldschmidt class litophile
Group id 14
Heat of formation 450
Is monoisotopic None
Is radioactive False
Jmol color #f0c8a0
Lattice constant 5.43
Lattice structure DIA
Melting point 1683
Metallic radius 117
Metallic radius c12 138
Molcas gv color #f0c8a0
Name Silicon
Name origin Latin: silex, silicus, (flint).
Period 3
Proton affinity 837
Series id 5
Specific heat 0.703
Symbol Si
Thermal conductivity 149
Vdw radius 210
Vdw radius alvarez 219
Vdw radius batsanov 210
Vdw radius bondi 210
Vdw radius dreiding 427
Vdw radius mm3 229
Vdw radius rt NaN
Vdw radius truhlar NaN
Vdw radius uff 429.5
```
## Contributing
`mendeleev` is free and always will be. It is developed and maintained by developers in an Open Source manner.
**Any contributions are welcome**. You could help by writing documentation, pull-requests, report issues or suggesting new features.
### [Issues](https://github.com/lmmentel/mendeleev/issues)
Feel free to submit [issues](https://github.com/lmmentel/mendeleev/issues) regarding:
- data updates and recommendations
- enhancement requests and new useful features
- code bugs
- data or citation inconsistencies or errors
### [Pull requests](https://github.com/lmmentel/mendeleev/pulls)
- before stating to work on your pull request please [submit an
issue](https://github.com/lmmentel/mendeleev/issues) first
- fork the repo on [github](https://github.com/lmmentel/mendeleev)
- clone the project to your own machine
- commit changes to your own branch
- push your work back up to your fork
- submit a [pull request](https://github.com/lmmentel/mendeleev/pulls)
so that your changes can be reviewed
## Implementations in other languages
Due to great work of other people there are alternative versions in different languages:
| Name | Language | Source | Documentation | Releases |
| ---- | -------- | ------ | ------------- | -------- |
| `mendeleev` |  | [gitlab](https://gitlab.com/ygor.souza/mendeleev) | [docs.rs/mendeleev](https://docs.rs/mendeleev/0.8.0) | [](https://crates.io/crates/mendeleev) |
| `Mendeleev.jl` |  | [github](https://github.com/Eben60/Mendeleev.jl) | [eben60.github.io/Mendeleev.jl/](https://eben60.github.io/Mendeleev.jl/) | |
## License
This package is released under the permissive MIT license, see [LICENSE](https://github.com/lmmentel/mendeleev/blob/master/LICENSE)
## Citing
If you use [mendeleev](http://mendeleev.readthedocs.org) in a scientific
publication, please consider citing the software as
> L. M. Mentel, *mendeleev* - A Python resource for properties of
chemical elements, ions and isotopes. , 2014\-- . Available at:
.
Here\'s the reference in the
[BibLaTeX](https://www.ctan.org/pkg/biblatex?lang=en) format
``` {.sourceCode .latex}
@software{mendeleev2014,
author = {Mentel, Łukasz},
title = {{mendeleev} -- A Python resource for properties of chemical elements, ions and isotopes},
url = {https://github.com/lmmentel/mendeleev},
version = {0.20.1},
date = {2014--},
}
```
or the older [BibTeX](http://www.bibtex.org/) format
``` {.sourceCode .latex}
@misc{mendeleev2014,
auhor = {Mentel, Łukasz},
title = {mendeleev} -- A Python resource for properties of chemical elements, ions and isotopes, ver. 0.20.1},
howpublished = {\url{https://github.com/lmmentel/mendeleev}},
year = {2014--},
}
```
## Funding
This project was supported by the RCN (The Research Council of Norway)
project number 239193.