19 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 ...
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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 ...
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17 votes
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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. ...
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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 ...
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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 ...
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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 ...
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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 ...
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5 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 ...
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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 ...
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