Questions tagged [materials-informatics]
For questions applying informatics techniques (data mining, high-throughput screening, specialized file formats) to materials research
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questions
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How to query 2D materials on materials project?
I would like to use the materials project API to search materials with some properties but to restrict my search only to two-dimensional materials.
How to do it?
Web-pages for materials contain the '...
4
votes
2
answers
235
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Which properties would you study to evaluate spatial confinement of a molecule
I'm modelling molecules confined within porous materials and I was wondering which molecular properties would you consider to access the confinement.
Í'm thinking about looking into long-range ...
- 353
3
votes
0
answers
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Making a graphene based conductive ink [closed]
I want to make a graphene-based conductive ink with cyclohexanone pr terpinol as the solvent and ethyl cellulose as the binder. How can I do that?
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6
votes
1
answer
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FireWorks for Workflow management or TensorFlow
In computational material science, we need workflows for optimization surrogate models which requires high computation resources. I am actually concerned with why material science community is using ...
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9
votes
1
answer
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Is there a database where one can find the Electron Density data of materials?
The database I am looking for may be experimental, computational or user-generated data. If I end up using the data, I will be providing the necessary citations and credits. Thank You.
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9
votes
1
answer
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Formation energy and Energy above convex hull as indicators of stability
I was trying to understand some indicators about the stability of materials (that basically tell you whether it can be synthesized or not.. right?).
Specifically, I'm trying to link the knowledge of ...
- 353
21
votes
5
answers
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Tools for high-throughput DFT studies?
High-throughput density functional theory (DFT) calculations are used to screen for new materials and conduct fundamental research in materials science and materials innovation. It involves ...
- 8,802
15
votes
2
answers
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What are the best fingerprints to characterize molecules?
When working with libraries of thousand of molecules or with de novo design (using combinatorial chemistry), it is usual to filter the libraries using as a criterion the molecular similarity.
The ...
- 22k
19
votes
2
answers
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State of the art in computational materials design
With the advent of more computational power than ever in the recent years, interest in in silico design of interesting compounds has grown as well. I am wondering about the state of the art for the ...
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9
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Is there any recent beginner's reference on materials informatics?
I wonder if anyone might save me several clicks and hours of scrolling and point me to a good recent survey/book on materials informatics to get me acquainted with the field?
19
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1
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Are there any High-Throughput studies that aim to discover High Tc superconductors?
High-Throughput materials modeling based on Density Functional Theory has become very popular recently. If, for example, we search "High-Throughput Perovskites" in Google Scholar, we get over ~14,000 ...
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