From 4164cc08695d8283714b07bbcb03ff2916a797c9 Mon Sep 17 00:00:00 2001 From: Brook Wander <73855115+brookwander@users.noreply.github.com> Date: Mon, 14 Oct 2024 12:55:08 -0500 Subject: [PATCH] adding link to full dataset (#869) * adding link to full dataset * removing whitespace --- src/fairchem/applications/cattsunami/README.md | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/fairchem/applications/cattsunami/README.md b/src/fairchem/applications/cattsunami/README.md index 942fc4f6b9..d247d4d3fe 100644 --- a/src/fairchem/applications/cattsunami/README.md +++ b/src/fairchem/applications/cattsunami/README.md @@ -23,13 +23,12 @@ Configured for local development: ### Validation Dataset -The validation dataset is comprised of 932 DFT NEB calculations to assess model performance on this important task. There are 3 different reaction classes considered: desorptions, dissociations, and transfers. For more information see the [dataset markdown file](https://github.com/FAIR-Chem/fairchem/blob/main/src/fairchem/applications/cattsunami/DATASET.md). +The validation dataset is comprised of 932 converged DFT NEB calculations to assess model performance on this important task. There are 3 different reaction classes considered: desorptions, dissociations, and transfers. There were 2827 total DFT NEBS performed including those that failed to converge. Unconverged systems have also been included in ASE All Trajectories below. For more information about the converged dataset see the [dataset markdown file](https://github.com/FAIR-Chem/fairchem/blob/main/src/fairchem/applications/cattsunami/DATASET.md). |Splits |Size of compressed version (in bytes) |Size of uncompressed version (in bytes) | MD5 checksum (download link) | |--- |--- |--- |--- | -|ASE Trajectories |1.5G |6.3G | [52af34a93758c82fae951e52af445089](https://dl.fbaipublicfiles.com/opencatalystproject/data/oc20neb/oc20neb_dft_trajectories_04_23_24.tar.gz) | - - +|ASE Converged Trajectories |1.5G |6.3G | [52af34a93758c82fae951e52af445089](https://dl.fbaipublicfiles.com/opencatalystproject/data/oc20neb/oc20neb_dft_trajectories_04_23_24.tar.gz) | +|ASE All Trajectories |6.7G |30G | [f5829eeaf7219c5cd3cfb499b8d951da](https://dl.fbaipublicfiles.com/opencatalystproject/data/oc20neb/all_dft_neb_trajs.tar.gz) | ## Citing this work