Overview of the current work and future enhancements for magnetic hysteresis simulations
Phase diagram of Mn8Al8C; e_above_hull: 0.315834 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -111.2538 eV; energy change = -38.8208 eV; symmetry: P4/m → P1
Crystal structure generated by GEPA optimization (iteration 2)
Phase diagram of Mn8Al8C; e_above_hull: 1.072304 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -85.6817 eV; energy change = -99.9416 eV; symmetry: P4/mmm → P1
Crystal structure generated by GEPA optimization (iteration 1)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -7.2183 eV; energy change = 2.4552 eV; symmetry: P4/mmm → P4/mmm
Crystal structure generated by GEPA optimization (iteration 12)
Phase diagram of Fe4CoSiB2; e_above_hull: 0.173824 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -245.7428 eV; energy change = -455.6124 eV; symmetry: I4/mcm → P1
Crystal structure generated by GEPA optimization (iteration 11)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -24.1489 eV; energy change = -0.9037 eV; symmetry: P4/mmm → P1
Crystal structure generated by GEPA optimization (iteration 10)
Phase diagram of Fe2B; e_above_hull: 0.000062 eV/atom; predicted_stable: True
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -98.1390 eV; energy change = -9.9987 eV; symmetry: I4/mcm → I4/mcm
Crystal structure generated by GEPA optimization (iteration 9)
Phase diagram of Fe2B; e_above_hull: 0.000000 eV/atom; predicted_stable: True
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -98.1402 eV; energy change = -113.4863 eV; symmetry: I4/mcm → I4/mcm
Crystal structure generated by GEPA optimization (iteration 8)
Phase diagram of MnAlC2; e_above_hull: 5.778611 eV/atom; predicted_stable: False
Explanations on how MAE factors into a crucial permanent magnet property, coercivity, and how we can use calculated MAE values to get a good feel for which candidates have permanent magnet potential.
Cm space group PyXtal outputs
Findings from the first pass at tree searching
Detailing our open experimentation with SakanaAI's Treequest algorithm, AB-MCTS, and its potential applicability in rare-earth free permanent magnet discovery.
After wrestling with Mattergen finetuning for longer than I would've liked to, I pivoted back to simple property conditioned generation on Zn-Mg-H systems per 's recommendation. Each generated system
MatterGen employs a diffusion-based approach for crystal structure generation, utilizing classifier-free guidance to steer the generation process. The core of our modifications centers on the Property
LLaDA challenges the conventional reliance on autoregressive models (ARMs) for large language modeling. Instead of predicting text token by token, LLaDA uses a diffusion framework with a forward “mask
To best summarize what we're looking for its worth outlining how the current state, (NdFeB) magnets, dominates and why an alternative is needed.NdFeB magnets are the strongest type of permanent magnet
As we move towards potential commercial viability or try and build some credibility in the space, it's important for us to set some goal posts and aim for them.The discovery a room temperature superco
For simplicity I feel like we can frame this as purely focusing on the materials discovery, knowing that the broader goal could still be the Bell Labs 2.0 Logo draft, tried to go Skunkworks style cart
Using a 3DSC published superconductor dataset we fine-tuned MatterGen to enable critical temperature property conditioned generation of 'S.U.N' crystal structures.The 3DSC dataset was intentionally de
MatterGen is a diffusion model built for materials discovery published by Microsoft, trained on materials datasets Alexandria, ICSD (licensed data so it isn't publicly released), and Materials Project
A 9pm meeting with someone solely focused on money printing got the wheels turning about potential next build avenues as we work towards a room temperature superconductor.Bryan (the scout) was actuall