Molecules Methodology

Overview of methodology for molecules-related calculations and analyses on the Materials Project (MP).

There is new molecules data planned for release on Materials Project. This documentation will include information on this once the data has been released.
For existing molecules data, please refer to the following publications:
The Electrolyte Genome project: A big data approach in battery materials discovery
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening
ACS Publications

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Last modified 6mo ago