Questions tagged [high-throughput]
The high-throughput tag has no usage guidance.
5
questions
5
votes
1answer
71 views
Numerical Frequency Parallelization in ORCA
In orca it is possible to use NumFreq and AnFreq to get the numerical and analytical frequencies, but the analytical frequencies take a large amount of memory and computing time compared to numerical ...
16
votes
2answers
419 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,...
25
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 ...
10
votes
1answer
122 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,...
19
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 ...