Questions tagged [high-throughput]

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23
votes
6answers
3k views

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

What are practical concerns for creating a workstation that will likely be expanded in the future to have more workstations/nodes? I am interested in running atomistic and quantum mechanical ...
16
votes
2answers
395 views

How should I organize and keep track of a huge number of calculations systematically?

Doing matter modeling generates vast amounts of data. We might most probably be working on different projects simultaneously. We definitely will have to revisit old data for revisions, post-processing,...
10
votes
1answer
102 views

Reliability about the predicted two-dimensional crystal structures based on DFT high-throughput calculation?

Computational 2D Materials Database (C2DB), 2D structures and layered materials, and 2D Materials Encyclopedia are three major databases for two-dimensional materials based on DFT calculation. However,...
18
votes
5answers
999 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 ...