Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials

(2016) Kamal Choudhary et al.   COMPUTATIONAL MATERIALS SCIENCE

MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems

(2016) Kiran Mathew et al.   COMPUTATIONAL MATERIALS SCIENCE

The Electrolyte Genome project: A big data approach in battery materials discovery

(2015) Xiaohui Qu 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

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

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

Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization

(2015) Zachary T Trautt et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Application of data science tools to quantify and distinguish between structures and models in molecular dynamics datasets

(2015) Surya R Kalidindi et al.   NANOTECHNOLOGY

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

(2013) Chandler A. Becker et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials

(2013) Tao Liang et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation

(2012) Yun Kyung Shin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The potential of atomistic simulations and the knowledgebase of interatomic models

(2011) E. B. Tadmor et al.   JOM

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

(2011) Bryce Devine et al.   PHYSICAL REVIEW B

Development of a Reactive Force Field for Iron−Oxyhydroxide Systems

(2010) Masoud Aryanpour et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of an interatomic potential for the Ni-Al system

(2009) G.P. Purja Pun et al.   PHILOSOPHICAL MAGAZINE

Embedded-ion method: An analytical energy-conserving charge-transfer interatomic potential and its application to the La-Br system

(2008) X. W. Zhou et al.   PHYSICAL REVIEW B