Is the Materials Project right for what I'm doing?

Hi everyone - I’m new here. I often do simulations on a variety of topics, but whenever I’ve needed materials parameters I’ve always pieced them together out of data from random research papers I’ve found around the net. This is obviously slow, laborious, and error/inconsistency prone. I decided to see what was out there that might help and ran into the Materials Project. However, I’m not sure if it’s what I need.

  • I started out trying to query for data for CH4 but it says that’s not in the database. Which I honestly do not believe :wink:
  • The sort of data I’m trying to gather now is density with respect to temperature and pressure for a variety of compounds
  • At times I need other basic properties such as specific heat, viscosity, entropy, enthalpy, etc also with respect to temperature and pressure.
  • Also I sometimes need bulk properties like tensile strength, compressive strength, elastic modulus, etc (ideally with respect to temperature).
  • Occasionally I need properties from materials where the isotopic ratios are abnormal, e.g. D2, D2O, deuterated polyethylene, etc

Can Materials Project handle these sorts of queries? Basically, my needs are for physics, not chemistry.

Also, I notice that there’s a reaction calculator. It wouldn’t perchance be possible to get reaction rates or arrhenius parameters, would it?

Lastly, I assume that it can’t handle “non-basic” properties of materials, like optical transmittance, gas permeability, etc. Because these vary so much between materials - for eaxmple, one manufacturer’s PTFE may have dramatically different properties than another’s in these regards.

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Our focus is on inorganic crystalline materials, and on computing properties at 0 Kelvin. However,

  • we do host contributed data on various organic nanoporous materials at various temperatures and pressures,
  • we will soon (mid-May) release a database of and accompanying interface to organic molecules for battery electrolyte screening, and
  • we are close to releasing a contribution framework for people to submit data to associate with structures / compositions / chemical systems in our database.

Furthermore, we do have an interface to search for thermodynamical data compiled from external sources, and we do have calculated elastic and piezoelectric tensors (and associated properties) for some of our materials (you can filter for these using the sidebar of the materials explorer app).

I’m not sure we’re a great fit at the moment for your needs because of our historical focus on ab initio high-throughput calculations at 0K for inorganic crystalline materials, but hopefully you’ll find some things you need.

A company, Citrine Informatics, has been doing a reasonable job of compiling user-contributed (some of it from us) and literature-extracted data on a variety of material properties at a variety of temperature/pressure conditions. Check out their free, online Citrination database.

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Thank you very much, I appreciate it! :slight_smile:

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