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Questions tagged [materials-informatics]

For questions applying informatics techniques (data mining, high-throughput screening, specialized file formats) to materials research

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Calculating geometric features using Zeo++?

I am currently engaged in research involving metal-organic frameworks (MOFs) and I am seeking assistance with calculating specific geometric features using Zeo++. The features I am interested in are ...
harsh's user avatar
  • 223
5 votes
1 answer

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 '...
Vladislav Gladkikh's user avatar
4 votes
2 answers

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 ...
manuelpb's user avatar
  • 453
3 votes
0 answers

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?
Akshay K's user avatar
6 votes
1 answer

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 ...
gfdsal's user avatar
  • 373
9 votes
1 answer

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.
Pranoy Ray's user avatar
  • 1,635
10 votes
1 answer

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 ...
James Arten's user avatar
22 votes
5 answers

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 ...
Thomas's user avatar
  • 9,132
15 votes
2 answers

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 ...
Camps's user avatar
  • 23.4k
19 votes
2 answers

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 ...
Michael F. Herbst's user avatar
9 votes
1 answer

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?
Aleksandar Shurbevski's user avatar
19 votes
1 answer

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 ...
epalos's user avatar
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