Open research towards the discovery of room-temperature superconductors.
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We had this idea before too, but cool to see Claude agrees. A lot of what we're trying to accomplish with this project requires a room temperature material. As comprehensive as Materials Project may be, it's all at 0 K. Who knows how many of these materials are actually stable at room temp, or the kinds of structural changes they'd undergo at higher temperatures.
Claude says:
For high-temperature trajectories paired with Materials Project structures, there are a few relevant datasets though they're somewhat limited:
The AIMD (Ab Initio Molecular Dynamics) database from NREL - however this mainly focuses on specific material families like perovskites.
The High-Throughput AIMD dataset from CMU contains some temperature-dependent trajectories, but it's fairly specialized to certain material classes.
NOMAD Archives has some MD trajectories, but they're not systematically linked to Materials Project IDs.
There isn't a comprehensive, systematic dataset that takes Materials Project structures and provides their high-temperature trajectories. This is actually a significant gap in available data - having validated high-temperature behavior for Materials Project entries would be extremely valuable for the community.
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Temperature ramping AIMD simulation of NaCL (mp-22851), taken from 0 K to 300 K over 10ps.
The below animation shows a selection of important features to superconductivity and how they evolve as the materials are heated up to their critical temperature. Notice how for most features, there i
In searching for physical meaning to the latent space, I've been looking closely at how these latent features change with temperature. We started by seeing how, even from ground state, we could alread