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We present a three-dimensional foundation model for polycrystalline materials based on a masked autoencoder trained via large-scale self-supervised learning. The model is pretrained on $100{,}000$ voxelized synthetic face-centered cubic…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
Angle resolved photoemission spectroscopy (ARPES) reveals the features of the electronic structure of quasi-two-dimensional crystals, which are crucial for the formation of spin and charge ordering and determine the mechanisms of…
With single crystal X-ray diffraction studies, we compare the structures of three sample showing optimal superconductivity, K0.774(4)Fe1.613(2)Se2, K0.738(6)Fe1.631(3)Se2 and Cs0.748(2)Fe1.626(1)Se2. All have an almost identical ordered…
This work presents StrAE: a Structured Autoencoder framework that through strict adherence to explicit structure, and use of a novel contrastive objective over tree-structured representations, enables effective learning of multi-level…
Patterning and defect engineering are key methods to tune 2D materials' properties. However, generating 2D periodic patterns of point defects in 2D materials has been elusive until now, despite the well-established methods for creating…
For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…
In high temperature cuprate superconductors, the interlayer coupling between the CuO$_2$ planes plays an important role in dictating superconductivity, as indicated by the sensitive dependence of the critical temperature (T$_C$) on the…
The ability to rapidly develop materials with desired properties has a transformative impact on a broad range of emerging technologies. In this work, we introduce a new framework based on the diffusion model, a recent generative machine…
Most existing criteria derived from progenitor properties of core-collapse supernovae are not very accurate in predicting explosion outcomes. We present a novel look at identifying the explosion outcome of core-collapse supernovae using a…
Neutron and x-ray powder and single crystal synchrotron diffraction of CsyFe2-xSe2 show the presence of superstructure reflections with propagation vector k=[2/5, 1/5, 1] with respect to the average crystal structure I4/mmm (a = 4, c =…
Colloidal self-assembly -- the spontaneous organization of colloids into ordered structures -- has been considered key to produce next-generation materials. However, the present-day staggering variety of colloidal building blocks and the…
Liquid metals (LM) are embedded in an elastomer matrix to obtain soft composites with unique thermal, dielectric, and mechanical properties. They have applications in soft robotics, biomedical engineering, and wearable electronics. By…
Crystal structures and microstructural features, such as structural phase transitions, defect structures, chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials.…
Grain growth simulation is crucial for predicting metallic material microstructure evolution during annealing and resulting final mechanical properties, but traditional partial differential equation-based methods are computationally…
We present a simple yet effective method for structure prediction of two-dimensional structures. The method is based on a combination of neural networks and evolutionary techniques. It allows finding pristine 2D structures as well as…
Conventional vapor deposition or epitaxial growth of two-dimensional (2D) materials and heterostructures is conducted in a large chamber in which masses transport from the source to the substrate. Here we report a chamber-free, on-chip…
We demonstrate the growth of epitaxial Fe/Ba(Fe(1-x)Co(x))2As2 (Fe/Ba-122) bilayers on MgO(001) and LSAT(001) single crystal substrates using Pulsed Laser Deposition (PLD). By exploiting the metallic nature of the FeAs tetrahedron in the…
We created a computational workflow to analyze the potential energy surface (PES) of materials using machine-learned interatomic potentials in conjunction with the minima hopping algorithm. We demonstrate this method by producing a…
BaFe2As2 exhibits properties characteristic of the parent compounds of the newly discovered iron (Fe)-based high-TC superconductors. By combining the real space imaging of scanning tunneling microscopy/spectroscopy (STM/S) with momentum…