Can a deep-learning model make fast predictions of vacancy formation in diverse materials?

Prediction of the Electron Density of States for Crystalline Compounds with Atomistic Line Graph Neural Networks (ALIGNN)

(2022) Prathik R. Kaundinya et al.   JOM

Recent advances and applications of deep learning methods in materials science

(2022) Kamal Choudhary et al.   npj Computational Materials

Graph neural network predictions of metal organic framework CO2 adsorption properties

(2022) Kamal Choudhary et al.   COMPUTATIONAL MATERIALS SCIENCE

Designing high-TC superconductors with BCS-inspired screening, density functional theory, and deep-learning

(2022) Kamal Choudhary et al.   npj Computational Materials

Machine learned features from density of states for accurate adsorption energy prediction

(2021) Victor Fung et al.   Nature Communications

Factors Governing Oxygen Vacancy Formation in Oxide Perovskites

(2021) Robert B. Wexler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evolutionary computing and machine learning for discovering of low-energy defect configurations

(2021) Marco Arrigoni et al.   npj Computational Materials

Benchmarking graph neural networks for materials chemistry

(2021) Victor Fung et al.   npj Computational Materials

Machine Learning Based Methodology to Predict Point Defect Energies in Multi-Principal Element Alloys

(2021) Anus Manzoor et al.   Frontiers in Materials

Atomistic Line Graph Neural Network for improved materials property predictions

(2021) Kamal Choudhary et al.   npj Computational Materials

On the Dopability of Semiconductors and Governing Material Properties

(2020) Anuj Goyal et al.   CHEMISTRY OF MATERIALS

Machine learning substitutional defect formation energies in ABO3 perovskites

(2020) Vinit Sharma et al.   JOURNAL OF APPLIED PHYSICS

Machine Learning-Enabled Design of Point Defects in 2D Materials for Quantum and Neuromorphic Information Processing

(2020) Nathan C. Frey et al.   ACS Nano

Memristors Based on 2D Materials as an Artificial Synapse for Neuromorphic Electronics

(2020) Woong Huh et al.   ADVANCED MATERIALS

Vacancy formation energy and its connection with bonding environment in solid: A high-throughput calculation and machine learning study

(2020) YingXing Cheng et al.   COMPUTATIONAL MATERIALS SCIENCE

First-principles calculations of oxygen vacancy in CaO crystal

(2020) Kaili Wu et al.   EUROPEAN PHYSICAL JOURNAL D

Real time scissor correction in TD-DFT

(2019) C-Y Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations

(2019) Kamal Choudhary et al.   COMPUTATIONAL MATERIALS SCIENCE

Vacancy‐Induced Synaptic Behavior in 2D WS 2 Nanosheet–Based Memristor for Low‐Power Neuromorphic Computing

(2019) Xiaobing Yan et al.   Small

High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields

(2018) Kamal Choudhary et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Zn Vacancy Formation Energy and Diffusion Coefficient of CVT ZnO Crystals in the Sub-Surface Micron Region

(2018) Narendra S. Parmar et al.   Scientific Reports

Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces

(2018) Yoyo Hinuma et al.   Journal of Physical Chemistry C

Descriptor-Based Approach for the Prediction of Cation Vacancy Formation Energies and Transition Levels

(2017) Joel B. Varley et al.   Journal of Physical Chemistry Letters

High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

(2017) Antoine A. Emery et al.   Scientific Data

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

(2016) Shun-Li Shang et al.   ACTA MATERIALIA

High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

(2016) Antoine A. Emery et al.   CHEMISTRY OF MATERIALS

Chalcogen vacancies in monolayer transition metal dichalcogenides and Fermi level pinning at contacts

(2015) Y. Guo et al.   APPLIED PHYSICS LETTERS

Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals

(2015) Bharat Medasani et al.   COMPUTATIONAL MATERIALS SCIENCE

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

(2015) Hong Ding et al.   COMPUTER PHYSICS COMMUNICATIONS

Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides

(2015) Ann M. Deml et al.   Journal of Physical Chemistry Letters

Charge optimized many-body (COMB) potential for Al2O3materials, interfaces, and nanostructures

(2015) Kamal Choudhary et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases

(2015) Aakash Kumar et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Oxygen vacancy and hole conduction in amorphous TiO2

(2015) Hieu H. Pham et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vacancy formation energy and size effects

(2014) Xiaohua Yu et al.   CHEMICAL PHYSICS LETTERS

Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide

(2014) Stijn Huygh et al.   COMPUTATIONAL MATERIALS SCIENCE

Large variation of vacancy formation energies in the surface of crystalline ice

(2011) M. Watkins et al.   NATURE MATERIALS

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER