From c58b561fe7b53b72fa348e6fba5404884091aec0 Mon Sep 17 00:00:00 2001
From: BOULANGEOT Nathan <nathan.boulangeot@univ-lorraine.fr>
Date: Mon, 29 Jul 2024 08:02:01 +0000
Subject: [PATCH] Update README.md

---
 README.md | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/README.md b/README.md
index 1641000..eb4bd93 100644
--- a/README.md
+++ b/README.md
@@ -30,7 +30,13 @@ The code to obtain AEM image like "Ag111_AEM.pdf" is also given and uses matplot
 
 ## Data bases
 
-Two data bases are given in this git. The minimum working exemple is focus on the adsorption of Hydrogen on Ag(111). The data for Hydrogen adsorption on Al_{13}_Co_{4}(100) on wich the related [paper](https://doi.org/10.1021/acs.jctc.4c00367)
+Two data bases are given in this git. The minimum working exemple is focused on the adsorption of Hydrogen on Ag(111). We also give the data for Hydrogen adsorption on Al<sub>13<\sub>Co<sub>4<\sub>(100) on wich the related [paper](https://doi.org/10.1021/acs.jctc.4c00367).
+
+The data "final.traj" located in the folder "data_Al13Co4" consist of the 20 \times 20 positions above the surface where DFT relaxation is done. In order to recreate results obtained in the [paper](https://doi.org/10.1021/acs.jctc.4c00367), one may create a "train.traj" from a fraction of the "final.traj", then run the code as similarly done in the minimum working exemple.
+
+
+ ## Citation
+
 
 
 
-- 
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