From 708718d37d556bb7c25fbd6a47091d6aad2a3e87 Mon Sep 17 00:00:00 2001 From: Nikhil Shenoy Date: Sun, 24 Sep 2023 23:15:27 +0000 Subject: [PATCH] Updated ratio column name --- README.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 809e62f..c21881b 100644 --- a/README.md +++ b/README.md @@ -31,7 +31,9 @@ pytest 6. QM Level of Theory --> -| Dataset | # Molecules | # Conformers | Ratio | Labels | QM Level | +We provide support for the following publicly available QM Datasets. + +| Dataset | # Molecules | # Conformers | Average Conformers per Molecule | Labels | QM Level of Theory | | --- | --- | --- | --- | --- | --- | | [GEOM](https://www.nature.com/articles/s41597-022-01288-4) | 450,000 | 37,000,000 | 82 | energy | GFN2-xTB | | [Molecule3D](https://arxiv.org/abs/2110.01717) | 3,899,647 | 3,899,647 | 1 | energy | B3LYP/6-31G* |