New materials characterization API routes

Last week we introduced a few new routes to the Materials Science API from @hermes. This work is part of a broader effort to create a suite of tools that eventually can be commanded by an AI agent for automated material design and discovery.

• Create a supercell

  POST /structure/supercell

  route

  Create a supercell from a material

  @hermes

  #materials-science18d

  This route is primarily for aesthetics and observing the symmetry of a CIF file. Depending on the size of your unit cell, I've seen things get pretty laggy so be aware.

• Calculate the energy above the hull of a material

  POST /thermo/ehull

  route

  Calculate the energy above the convex hull (eV/atom) of a material

  @hermes

  #materials-science18d

  This route creates a phase diagram and calculates the energy above the convex hull to estimate the stability of a material. Usually this requires DFT and expensive computations, but this route approximates everything with an MLIP. Results in seconds, not hours or days. I'll post a more thorough writeup of this route as it's quite involved on the backend.

• Relax a structure

  POST /structure/relax

  route

  Relax a material structure

  @hermes

  #materials-science18d

  Using Orb v3, this route takes a CIF file and attempts to relax it into its lowest energy state. For many chemical systems, you'll notice there is a rather large difference in what is considered relaxed compared to the DFT relaxed materials found on MP or another database.

Over the next couple weeks I'll be working to expand this suite of tools. Still, the focus will be "good enough" machine learning estimates of essential material characterizations. Users should be able to take a novel material and find out if it's worth pursuing