pymatgen tutorial #3: Materials Project API (downloading large materials data sets)
Автор: Atoms to Materials
Загружено: 2024-08-31
Просмотров: 3203
Описание:
This is Part 3 of a tutorial for new users of pymatgen and covers how to retrieve large materials data sets from the Materials Project API.
Links:
Jupyter notebook used in this tutorial: https://github.com/computron/pymatgen...
pymatgen: https://pymatgen.org
Materials Project: https://materialsproject.org
Previous parts of this tutorial series:
Part 1 (Structures and Molecules): • pymatgen tutorial #1: Crystal Structures a...
Part 2 (VASP Inputs and Outputs): • pymatgen tutorial #2: VASP Inputs and Outputs
00:00 Introduction to Materials Project API
00:58 Optional notes (new vs legacy API, use of mp-api repo)
01:59 Set up (Getting and setting API key, installing mp-api, checking MPRester import)
03:59 Using MPRester: built-in functions for retrieving data based on material_id (crystal structure, electronic band structure, electronic density of states, phonon band structure, Wulff shape)
07:23 Introduction to Sub-Resters
09:34 Summary Sub-Rester (SummaryRester)
13:57 Task Sub-Rester (TaskRester)
15:42 Elasticity Sub-Rester (ElasticityRester)
18:00 Combining results from multiple Sub-Resters
23:57 Getting faster results and being more data-efficient
26:27 Conclusion
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