Materials Project Database Release Log


#1

We’ve released a new revision of the Materials Project database as part of a major overhaul of our software infrastructure. This enables us to continue to build new properties and deliver them to you, the material science community, at an accelerating pace. This has also caused some growing pains as we fix bugs we created in building our new infrastructure from scratch.

Many of our users have reported bugs, and we are very grateful for that. We’re making great strides in being as transparent as possible so everyone knows what is changing. As part of this, we’ve settled on a monthly release schedule including an announcement that informs everyone on what has or has not changed. To kick this process off, we list below our changes for the MP Database Release V2018.11. This post will be updated on a monthly basis with what has changed.

V2018.11

  • Changed the grouping of magnetic materials to aggregate all magnetic orderings of a given material into a single material-id, and report the lowest energy ordering
  • Fixed incorrect calculation and display of polycrystalline dielectric constants
  • Fixed labeling of all materials as high-pressure. Note we’re parsing ICSD tags for this labeling so while some materials may not conventionally be considerd high-pressure, a single matching ICSD entry can tag a material as such. We would love to hear comments on how we could better tag high-pressure materials
  • Begun enforcing the symmetry of the structure on piezo tensors. In general, this reduces the expected piezo value.

#2

#3

We’re onto to the second monthly release of our database. We continue to fix a lot of issues you’ve all flagged for us. Thank you for finding bugs. There are only a handful of developers in the Materials Project and we benefit immensely from the community. Please keep sending in bugs as you find them.

It’s also been pointed out that Materials Project has been running slowly for a number of people. We’ve had a sudden increase in load, likely due to the number of talks at MRS 2018 referencing Materials Project data for machine learning. We’re are working on scaling the website to cope with the load.

V2018.12

  • Adjusted the mp-id naming scheme to fix “mvc” ids taking over old mp-ids.
  • Fixed piezoeletric max_direction to be a miller index rather than a unit vector.