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Several years ago, I became familiar with nanoHUB for accessing open-source codes and software specifically for computational materials science at the nano-scale as well as PFHub that gives you access to phase-field and microstructural modeling codes and software. Both of these hubs are open-source and you could use other codes or share your own code there. I'm wondering if there is a more complete list of similar hubs specifically for computational materials science (for a whole range of materials modeling from atomistic, quantum mechanics, molecular dynamics to mesoscopic and even macroscopic modeling) including these two that I know. I really appreciate any recommendations or suggestions here.

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The NIST Materials Resource Registry is not limited to computational resources, but refers to many of the codes you're looking for. Searching for "hub" only turns up two listings, both of which are tied to nanoHUB and Purdue.

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I am not sure if I understand the meaning of hubs here. But below are some listing of databases with/without abilities to calculate/lookup materials properties.

MaterialsProject.org Crystallography Open Database (COD) AFLOW (http://www.aflowlib.org/) Nomad (NOMADnomad-coe.eu)

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