KHAZANA : A Computational Materials Knowledgebase

Featured Datasets

Toward Recyclable Polymers: Ring-Opening Polymerization Enthalpy from First-Principles, J. Phys. Chem. Lett. 13, 4778-4785 (2022) ARTICLE Data

Novel high voltage polymer insulators using computational and data-driven techniques, J. Chem. Phys. 154, 174906 (2021)., J. Chem. Phys. 154, 174906 (2021) ARTICLE Data

Polymer Informatics with Multi-Task Learning, Patterns 2, 100238, 2021 ARTICLE Data

An Efficient Deep Learning Scheme To Predict the Electronic Structure of Materials and Molecules: The Example of Graphene-Derived Allotropes, J. Phys. Chem. A 2020, 124, 45, 9496-9502 ARTICLE VaspData

Search for Ferroelectric Binary Oxides: Chemical and Structural Space Exploration Guided by Group Theory and Computations, Chem. Mater. 2020, 32, 9, 3823-3832 VaspData

A charge density prediction model for hydrocarbons using neural networks, Mach. Learn.: Sci. Technol. 1, 025003 (2020) ARTICLE VaspData

Machine Learning Models for the Prediction of Energy, Forces, and Stresses for Platinum, Comput. Mat. Sci. 174, 109483 (2020) ARTICLE CIF VaspData

Iterative-Learning Strategy for the Development of Application-Specific Atomistic Force Fields, J. Phys. Chem. C 123, 20715 (2019) ARTICLE Al Data Cu Data Al&Cu FF

Electrochemical Stability Window of Polymeric Electrolytes, Chem. Mater 31, 4598 (2019) ARTICLE CIF

General Atomic Neighborhood Fingerprint for Machine Learning-Based Methods, J. Phys. Chem. C (2019) ARTICLE VaspData

Multi-fidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia, ACS Applied Materials & Interfaces (2019) ARTICLE VaspData CSV

Solving the electronic structure problem with machine learning, npj Computational Materials 22 (2019). ARTICLE VaspData

A comprehensive computational study of adatom diffusion on the aluminum (100) surface, Comput. Mat. Sci. 137, 353 (2019). ARTICLE VaspData

Effect of Crystallinity on Li Adsorption in Polyethylene Oxide, Chem. Mater., 30, 8804 (2018). ARTICLE CIF

Electronic Structure of Polymer Dielectrics: The Role of Chemical and Morphological Complexity, Chem. Mater., 30, 7699 (2018). ARTICLE CIF

Dopants Promoting Ferroelectricity in Hafnia: Insights from a comprehensive Chemical Space Exploration, Chem. Mater. 29, 9102 (2017). ARTICLE CIF

A Universal Strategy for the Creation of Machine Learning-based Atomistic Force Fields, npj Comput. Mat. 3, 37 (2017). ARTICLE OUTCAR

Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity, Sci. Rep. 7, 6128 (2017). ARTICLE CIF

First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr)CoO₃, Comput. Mat. Sci. 137, 6 (2017). ARTICLE CIF

A hybrid organic-inorganic perovskite dataset, Sci. Data 4, 170057 (2017). ARTICLE CIF

Machine Learning Force Fields: Construction, Validation, and Outlook, J. Phys. Chem. C, 121 (1), 511 (2017). ARTICLE OUTCAR

Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration, J. Phys. Chem. C, 120, 22126 (2016). ARTICLE CIF

Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX₃ Perovskites, J. Phys. Chem. C, 120, 14575 (2016). ARTICLE CIF

Stabilization of metastable phases in hafnia owing to surface energy effects, Appl. Phys. Lett. 108, 172902 (2016). ARTICLE CIF

From Organized High-throughput Data to Phenomenological Theory: The Example of Dielectric Breakdown, Chem. Mater., 28, 1304 (2016). ARTICLE CIF

Layered structures of organic/inorganic hybrid halide perovskites, Phys. Rev. B, 93, 094105 (2016). ARTICLE CIF

A polymer dataset for accelerated property prediction and design, Sci. Data, 3, 160012 (2016). ARTICLE CIF

Pathways towards ferroelectricity in hafnia, Phys. Rev. B. 90, 064111 (2014). ARTICLE CIF