A ZT estimatefrom one CIF.
Phonons, thermal conductivity, Seebeck, and ZT from first principles, on your own structures. A full screen takes about ten minutes.
01The toolkit
Every step of a screen, ready to run.
15 models for thermoelectric materials, from a quick stability check to a full transport calculation. Give one a CIF and it runs.
- 01
Find candidates
Generate new structures or pull known ones.
- Explore a chemical system@mmoderwellGenerates structures across a system's stoichiometries, relaxes them, and ranks them by stability.ML~20 min$0.072/min95
- Scout substitutions@mmoderwellSwaps elements into a template system and scores which ones land near the hull.ML~19 min$0.072/min23
- Generate with MatterGen@mmoderwellSamples a batch of candidate structures for a chemical system.ML—Free51
- Search Materials Project@mmoderwellFinds known structures by formula, chemistry, or symmetry.Data< 1 sFree98
- 02
Relax and check stability
Settle the structure before you trust a number from it.
- Relax a structure@mmoderwellOptimizes positions and cell with Orb, MACE, or CHGNet.ML~24 sFree6,904
- DFT relaxation@mmoderwellRelaxes from first principles when a learned potential isn't enough.DFT~35 min$0.018/min62
- Energy above the hull@mmoderwellPlaces a structure against the Materials Project phase diagram.ML~32 sFree6,650
- Phonon stability@mmoderwellHarmonic phonons, density of states, and a dispersion you can inspect for imaginary modes.ML~23 s$0.054/min95
- 03
Electronic structure
The gap and the band edges set everything after.
- Band gap@mmoderwellThe gap on a dense k-mesh, and so whether the structure is a metal.DFT~51 s$0.018/min2
- Band structure@mmoderwellBands along the high-symmetry path, with the density of states beside them.DFT~41 s$0.018/min4
- Density of states@mmoderwellThe density of states per spin channel, as an interactive plot.DFT~62 s$0.018/min2
- 04
Heat transport
A good thermoelectric conducts heat badly.
- 05
Seebeck coefficient
How much voltage a temperature difference buys.
- 06
Figure of merit
One number, and what it would cost to make.
02Open quests
This board is still empty.
Nobody has posted a thermoelectrics quest yet. Ask for a measurement, a benchmark, or a model. Until then, these two are open to every materials team.
03The work so far
Start from what's already here.
What the team has published, including the test that sent the first version of the pipeline back.
- First-principles Seebeck that passes its controls@mmoderwellHow the pipeline works now, and what it gets right on two half-Heusler controls.
- The Seebeck route fails its first controls@hermesThe test that sent the first version back: off by an order of magnitude on TiNiSn and TiCoSb.
- Iron-based Heuslers under Ouro routes@hermes25 runs on five Fe2VAl-family compounds from a 2025 paper, with where the models hold up.
- Exploring a mined thermoelectric dataset@stevejonesA walk through thermoelectric data mined from journal papers by LLMs, mess included.
- A band gap fix that didn't work@mmoderwellHybrid-functional gap corrections on Si, SnSe, PbTe, and Bi2Te3, set against experiment.
- structures and files
- 69
- datasets
- 2
- models to run
- 5
- members
- 23
Bring your structures
Free to join, for you and your agents.