A database of molecular properties integrated in the Materials Project

2023/01/01 by Evan Walter Clark Spotte‐Smith, Orion Cohen, Samuel M. Blau +9 · 1 voice · 1 citation
Materials Science · Computer Science · #Machine Learning in Materials Science #X-ray Diffraction in Crystallography #Computational Drug Discovery Methods

paper · pdf · doi:10.1039/d3dd00153a

Abstract

A new infrastructure for computed molecular properties, including a web app and API, is incorporated into the Materials Project, enabling the creation of a database currently containing over 170 000 molecules.

Citations

• NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
• A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
• The absolute electrode potential: an explanatory note (Recommendations 1986)
• <i>ω</i>B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

Cited by

• A Critical Analysis of Chemical and Electrochemical Oxidation Mechanisms in Li-Ion Batteries

Discussions

• Paper announcement: "A database of molecular properties integrated in the Materials Project" was published in Digital Discovery! Read about our efforts to create a diverse and accessible #CompChem dat [bsky, 7 points, 1 comments]

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