Questions tagged [materials-informatics]

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

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10
votes
1answer
85 views

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.
7
votes
1answer
255 views

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 ...
18
votes
5answers
1k views

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 ...
15
votes
2answers
200 views

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 ...
16
votes
2answers
172 views

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 ...
9
votes
1answer
97 views

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
votes
1answer
111 views

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 ...