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Objective

Obtain performance benchmarks of OpenFF forcefields via geometry optimizations of in-house molecules by industry partners.

Due date

31 Jan 2021

Key outcomes

partners can deploy required software with minimal difficulty
partners can execute geometry optimizations for the desired list of forcefields on their in-house molecules using their own compute and storage infrastructure
geometry optimization results are readily usable to reproduce key figures from the recent benchmarking preprint by Lim et. al.

Status

Status

colour	YellowGreen
title	IN progressCOMPLETE

Problem Statement

The Open Force Field Initiative’s industry partners are keen to benchmark the performance of the recent OpenFF forcefields on their in-house, proprietary molecules. To do so, they will require minimally-complex tooling to perform geometry optimizations on these molecules at reasonable scale (100 to 1000 molecules) using a variety of force fields. They will also require tooling to reproduce key figures from the Lim et. al. preprint for these data.

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Milestone

Owner

Deadline/Date

Status

Meeting with industry partners; gather comprehensive requirements/desires