From fa8f70920c326e89b1b8a1b4071b228dfc51eb0a Mon Sep 17 00:00:00 2001 From: Chi Chen Date: Wed, 15 May 2019 14:30:21 -0700 Subject: [PATCH] add known limitations section --- README.md | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/README.md b/README.md index 0bce7c7ec..355037794 100644 --- a/README.md +++ b/README.md @@ -9,6 +9,7 @@ * [Implementation details](#implementation-details) * [Datasets](#datasets) * [Computing requirements](#computing-requirements) +* [Known limitations](#limitations) * [References](#references) @@ -361,6 +362,16 @@ Prediction: Once trained, prediction using MEGNet models are fairly cheap. For example, the http://megnet.crystals.ai web app runs on a single hobby dyno on Heroku and provides the prediction for any crystal within seconds. + +# Known limitations + +- `isolated atoms` error. This error occurs when using the given cutoff in the model (4A in +2018 models and 5A for 2019 models), the crystal structure contains isolated atoms, i.e., +no neighboring atoms are within the distance of `cutoff`. Most of the time, we can just +discard the structure, since we found that those structures tend to have a high energy above +hull (less stable). If you find this error becomes an essential issue for a particular problem, +feel free to email us and we will consider release a new model with increased cutoff. + # References