pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project. (by materialsproject)
BestPractices
Things that you should (and should not) do in your Materials Informatics research. (by anthony-wang)
| pymatgen | BestPractices | |
|---|---|---|
| 5 | 1 | |
| 1,370 | 155 | |
| 2.4% | - | |
| 9.8 | 2.8 | |
| 3 days ago | 6 months ago | |
| Python | Jupyter Notebook | |
| GNU General Public License v3.0 or later | MIT License |
The number of mentions indicates the total number of mentions that we've tracked plus the number of user suggested alternatives.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
pymatgen
Posts with mentions or reviews of pymatgen.
We have used some of these posts to build our list of alternatives
and similar projects.
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Robust references for computational chemistry and python
Pymatgen https://pymatgen.org
- materialsproject/pymatgen: Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
- Any beginner to intermediate level python program projects that are CHEMISTRY based?
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using VASP without a license
Not aware of anything that would let you run a bootleg/free version of VASP. I might recommend you read this book by J.G. Lee (look for the 2nd edition). You may or may not be able to find a PDF of the text somewhere on the web. The book has several walk-throughs for some simple VASP calculations and details on the input files (POSCAR, INCAR, etc.). This might be a good way to start. Running a VASP calculation is easy enough, it is important to understand the limitations of DFT and what you can/cannot simulate. I would also strongly recommend familiarizing yourself with pymatgen. It is a python package with lots of useful tools from working with materials in a digital format and has many integrations with VASP (and other computational material science tools)
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Another error on pymatgen
If you have issues with Pymatgen, you are better off posting an issue on their GitHub page if it's a bug or on the MatSci Discourse if you have questions.
BestPractices
Posts with mentions or reviews of BestPractices.
We have used some of these posts to build our list of alternatives
and similar projects.
-
Ideas for Materials Science / Data Science projects
My research group recently wrote the definitive best practice guide for getting into this field. We provide a GitHub with some example data that you could take a look at. The code snippets will be really useful because we have them really well commented. https://github.com/anthony-wang/BestPractices
What are some alternatives?
When comparing pymatgen and BestPractices you can also consider the following projects:
training-material - A collection of Galaxy-related training material
nbdev - Create delightful software with Jupyter Notebooks