matbench-discovery 0.1.2

A benchmark for machine learning energy models on inorganic crystal stability prediction from unrelaxed structures

Matbench Discovery

TL;DR: We benchmark ML models on crystal stability prediction from unrelaxed structures finding interatomic potentials in particular to be a valuable addition to high-throughput discovery pipelines.

Matbench Discovery is an interactive leaderboard and associated PyPI package which together make it easy to benchmark ML energy models on a task designed to closely simulate a high-throughput discovery campaign for new stable inorganic crystals.

In version 1 of this benchmark, we explore 8 models covering multiple methodologies ranging from random forests to graph neural networks, from one-shot predictors to iterative Bayesian optimizers and interatomic potential-based relaxers. We find M3GNet (paper) to achieve the highest F1 score of 0.58 and $R^2$ of 0.59 while MEGNet (paper) wins on discovery acceleration factor (DAF) with 2.94. See the full results in our interactive dashboard which provides valuable insights for maintainers of large-scale materials databases. We show these models have become powerful enough to warrant deploying them as triaging steps to more effectively allocate compute in high-throughput DFT relaxations.

We welcome contributions that add new models to the leaderboard through GitHub PRs. See the usage and contributing guide for details.

For a version 2 release of this benchmark, we plan to merge the current training and test sets into the new training set and acquire a much larger test set compared to the v1 test set of 257k structures.