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Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…

The landscape of condensed matter physics is facing an unprecedented data surge driven by high-throughput ab initio workflows and rapidly expanding experimental datasets. Traditional first-principles methods such as Density Functional…

Owing to its high scalability and computational efficiency, machine learning methods have been increasingly integrated into various scientific research domains, including ab initio-based materials design. It has been demonstrated that, by…

The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…

With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that…

This research was focused on the efficient collection of experimental Metal-Organic Framework (MOF) data from scientific literature to address the challenges of accessing hard-to-find data and improving the quality of information available…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

We show that the magnetic properties of high-entropy alloys (HEAs) can be captured by \textit{ab initio} calculations within the coherent potential approximation, where the atomic details of the high-entropy mixing are considered as an…

Computational modeling of high entropy alloys (HEA) is challenging given the scalability issues of Density functional theory (DFT) and the non-availability of Interatomic potentials (IP) for molecular dynamics simulations (MD). This work…

Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…

The Deep Material Network (DMN) has emerged as a powerful framework for multiscale materials modeling, enabling efficient and accurate prediction of material behavior across different length scales. Unlike conventional data-driven…

We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors…

Computational screening has become a powerful complement to experimental efforts in the discovery of high-performance photovoltaic (PV) materials. Most workflows rely on density functional theory (DFT) to estimate electronic and optical…

We develop new transfer learning algorithms to accelerate prediction of material properties from ab initio simulations based on density functional theory (DFT). Transfer learning has been successfully utilized for data-efficient modeling in…

Accelerating the design of materials with targeted properties is one of the key materials informatics tasks. The most common approach takes a data-driven motivation, where the underlying knowledge is incorporated in the form of…

Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…

The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…

Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…