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20 votes
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Tools for high-throughput DFT studies?

As previously stated, arguably the most mature and widely used set of tools is currently a combination of Pymatgen, FireWorks, Custodian, and Atomate (which is built upon the prior three Python ...
Andrew Rosen's user avatar
  • 7,391
18 votes

State of the art in computational materials design

After a little research I found a great article [1], which provides a good overview to what I asked above in Figure 2. Summarising in a table: Method effort reliability system size Interatomic ...
Michael F. Herbst's user avatar
18 votes
Accepted

Are there any High-Throughput studies that aim to discover High Tc superconductors?

There are several such studies, particularly focusing on the machine-learning of critical temperatures. "Machine learning modeling of superconducting critical temperature" "An acceleration search ...
Geoff Hutchison's user avatar
15 votes

Tools for high-throughput DFT studies?

I think these are some of the most popular: pymatgen(+fireworks+custodian --> atomate) these are all part of materials project, there are some good references available OpenQD this is a database ...
DoubleKx's user avatar
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12 votes

What are the best fingerprints to characterize molecules?

tldr; There is not necessarily a "best" fingerprint method because there are many, many ways to generate fingerprints. ECFP4 or ECFP6 with >2048 bits is usually decent. Generally speaking, a ...
Geoff Hutchison's user avatar
11 votes

State of the art in computational materials design

I am sure there are A LOT of authors publishing papers to answer this very question. Mainly because the theories employed have face a paradigm since "one-size-doesn't-fit-all". Here are the ...
gogo's user avatar
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11 votes

Tools for high-throughput DFT studies?

QMCPACK: is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. QMCPACK is closely related to Nexus, which is another High Throughput Computing package for Quantum ...
Cavenfish's user avatar
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8 votes
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Is there a database where one can find the Electron Density data of materials?

I recently made charge densities available for the MOFs and coordination polymers of the Quantum MOF (QMOF) Database. Please read the GitHub page for details on how to access the charge densities. ...
Andrew Rosen's user avatar
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7 votes
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FireWorks for Workflow management or TensorFlow

Tensorflow and FireWorks are different kinds of software. The "workflow management" features of Tensorflow are primarily designed to manage running Tensorflow itself, while FireWorks and ...
Brandon Bocklund's user avatar
7 votes
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Formation energy and Energy above convex hull as indicators of stability

Basically, convex hull is a plot of formation energy with respect to the composition which connects phases that are lower in energy than any other phases or a linear combination of phases at that ...
Niraja moharana's user avatar
6 votes

Tools for high-throughput DFT studies?

The community-edited awesome materials informatics list has a section on "software frameworks", which includes many of the tools mentioned in the answers here & more. Contributions ...
leopold.talirz's user avatar
6 votes

Is there any recent beginner's reference on materials informatics?

Here you can find some materials (article reviews & books) about Materials Informatics: Perspective: Materials informatics and big data: Realization of the “fourth paradigm” of science in ...
Camps's user avatar
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5 votes

What are the best fingerprints to characterize molecules?

I don't think there is an universal answer: the fingerprint is probably highly property dependent, since there is no single property that fully characterizes a molecule. (This is also the likely ...
Susi Lehtola's user avatar
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5 votes
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Which properties would you study to evaluate spatial confinement of a molecule

The vibrational properties of the molecule should change under confinement. You could compute IR spectra or more simply vibrational spectra of the molecule to probe this. The benefit of this is that ...
Stephen's user avatar
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3 votes
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How to query 2D materials on materials project?

To avoid running through all the ids every time a new material is added you can use your text file where you have saved the ids already. I have written helper functions that you can use to achieve ...
Vandan Revanur's user avatar
3 votes

Which properties would you study to evaluate spatial confinement of a molecule

The KS spectrum should change: the more confined is the molecule, the larger should be the HOMO-LUMO gap.
Peter Koval's user avatar
3 votes

Tools for high-throughput DFT studies?

QCArchive The MolSSI QCArchive project is designed for running, storing and accessing hundreds of millions of quantum chemistry calculations for individuals and groups of researchers at any scale. The ...
Susi Lehtola's user avatar
  • 19.8k

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