Summary
This benchmark assesses the MLIP's capability to preserve the ground-state geometry of organic small molecules during energy minimization. It draws its test set from the OpenFF industry dataset, which contains 73,301 conformers of thousands of different molecules, collected by industry partners of the OpenFF consortium. 200 neutral molecules and 20 charged molecules were picked from this dataset, maximizing chemical diversity based on Morgan fingerprints.
Interactive features
Histogram plot
Category
molecular
Data availability
Selected input structures on MLIP Audit HuggingFace page. Geometries sourced from:
L. D’Amore, […], Gary Tresadern, J. Chem. Inf. Model. 2022. DOI: https://doi.org/10.1021/acs.jcim.2c01185
Computational cost
Medium: 220 short geometry optimizations of organic small molecules
Additional context
No response
Summary
This benchmark assesses the MLIP's capability to preserve the ground-state geometry of organic small molecules during energy minimization. It draws its test set from the OpenFF industry dataset, which contains 73,301 conformers of thousands of different molecules, collected by industry partners of the OpenFF consortium. 200 neutral molecules and 20 charged molecules were picked from this dataset, maximizing chemical diversity based on Morgan fingerprints.
Interactive features
Histogram plot
Category
molecular
Data availability
Selected input structures on MLIP Audit HuggingFace page. Geometries sourced from:
L. D’Amore, […], Gary Tresadern, J. Chem. Inf. Model. 2022. DOI: https://doi.org/10.1021/acs.jcim.2c01185
Computational cost
Medium: 220 short geometry optimizations of organic small molecules
Additional context
No response