@mmoderwell
Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
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Keys must be called REGISTRY_USERNAME and REGISTRY_PASSWORD. REGISTRY_USERNAME must equal $oauthtoken. REGISTRY_PASSWORD is your API you generate from your NVIDIA Cloud account.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -57.6284 eV; energy change = -9.7181 eV; symmetry: P2/m → Pmm2
I don't remember where this came from...
Phase diagram of Fe4Co2N; e_above_hull: 0.072125 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -112.7227 eV; energy change = -0.0173 eV; symmetry: P4mm → P4mm
MMD-456 from https://magmat.herokuapp.com/
Nipah virus attachment glycoprotein in complex with human cell surface receptor ephrinB2
This asset shows two plots for a CuNi crystal after a 10 picosecond melt equilibration at 1800 K. The left plot is the total radial distribution function (RDF) versus distance, with a strong first peak near 2 Å and several smaller peaks up to about 8–9 Å, suggesting some remaining order from the original lattice. The right plot shows the coordination number (CN) as a function of distance, which increases gradually and reaches around 350 by 10 Å. The note indicates that even at about 9 Å away, there is still a signal of another atom, meaning remnants of the supercell lattice persist in the melted state.
The Pareto frontier for a range of universal Machine Learning Interatomic Potentials. The 𝐾𝑆𝑅𝑀𝐸 metric assesses a model’s ability to predict thermal conductivity via the Wigner formulation of heat transport and requires accurate geometry optimizations as well as second and third order derivatives of the PES (computed via finite differences). The y-axis measure a model’s forward passes per second on a dense periodic system of 1000 atoms, disregarding graph construction time, measured on a NVIDIA H200. Point sizes represent max GPU memory usage. Y-axis jitter (+/- 5 steps/second) has been applied to allow visualization of overlapping points. Model families include a range of specific models with broadly the same architecture, but may be different sizes or trained on different datasets.
The authors introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a ≥ 10× reduction in latency and ≥ 8× reduction in memory. Their experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, they find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface.
Paper by Rich Sutton
Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods to rapidly screen or generate promising materials, but these methods still depend heavily on very large quantities of training data and often lack the flexibility and chemical understanding often desired in materials discovery. This paper introduces LLMatDesign, a novel language-based framework for interpretable materials design powered by large language models (LLMs).
Phase diagram of CrFe7; e_above_hull: 0.000000 eV/atom; predicted_stable: True
A phonon dispersion plot for a relaxed structure using a 2x2x2 supercell. The red lines show multiple phonon branches across high-symmetry paths labeled Gamma, X, Y, ZR2, U2, and V2. Frequencies range up to about 9 THz, with several bands crossing and bending as they move along the path. A blue dotted line marks zero frequency, and the data indicate no imaginary modes, though the lowest branch dips slightly below zero by about 0.07 THz. This image summarizes how vibrational modes vary with wavevector for the relaxed structure.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -137.4990 eV; energy change = -0.2603 eV; symmetry: R3m → Im-3m
Standalone, embeddable HTML with MatterViz Trajectory viewer
Phase diagram of Fe8Co4N; e_above_hull: 0.093154 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.02 THz