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Soft magnetic materials (SMMs) serve in electrical applications and sustainable energy supply, allowing magnetic flux variation in response to changes in applied magnetic field, at low energy loss1. The electrification of transport,…

Random forest (RF) regression model is used to predict the lattice constant, magnetic moment and formation energies of full Heusler alloys, half Heusler alloys, inverse Heusler alloys and quaternary Heusler alloys based on existing as well…

In this work, we employ a machine-learning-assisted high-throughput density functional theory framework to systematically investigate the stability, electronic structure, and magnetic ground states of 234 M$_4$X$_3$T$_x$ MXenes. The machine…

Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…

The Fe14Nd2B-based permanent magnets are technologically sought-after for energy conversion due to their unparalleled high energy product (520 kJ/m3). For such 14:2:1 phases of different compositions, determining the magnetization from the…

We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…

Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…

Machine learning (ML) of kinetic energy functionals (KEF) for orbital-free density functional theory (OF-DFT) holds the promise of addressing an important bottleneck in large-scale ab initio materials modeling where sufficiently accurate…

Lead-based perovskite solar cells have reached high efficiencies, but toxicity and lack of stability hinder their wide-scale adoption. These issues have been partially addressed through compositional engineering of perovskite materials, but…

Accurately predicting magnetic behavior across diverse materials systems remains a longstanding challenge due to the complex interplay of structural and electronic factors and is pivotal for the accelerated discovery and design of…

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…

Achieving desired mechanical properties in additive manufacturing requires many experiments and a well-defined design framework becomes crucial in reducing trials and conserving resources. Here, we propose a methodology embracing the…

Additive manufacturing (AM) offers an unprecedented opportunity for the quick production of complex shaped parts directly from a powder precursor. But its application to functional materials in general and magnetic materials in particular…

DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semilocal…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the…

Stacking fault energies (SFEs) are vital parameters for understanding the deformation mechanisms in metals and alloys, with prior knowledge of SFEs from ab initio calculations being crucial for alloy design. Machine learning (ML) algorithms…

Automation and high-throughput characterization and synthesis for material development are becoming increasingly common; these approaches require machine learning (ML) tools to assess material properties, ideally based on a single…

The controlled design of martensitic transformation (MT) to achieve specific properties is crucial for the innovative application of shape memory alloys (SMAs) in advanced technologies. Herein, we explore and design the MT behaviors and the…

The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…