From 868cc94a02748bccad78f990f4895bdf6f72f7b0 Mon Sep 17 00:00:00 2001 From: Alberto Fabrizio Date: Thu, 23 Jul 2020 14:55:10 +0200 Subject: [PATCH] additional description --- README.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.rst b/README.rst index d5f6676..b1bec7b 100644 --- a/README.rst +++ b/README.rst @@ -2,7 +2,8 @@ EPSim ============ Energy Profile Similarity Maps -EPsim is a python program that allows to construct the Energy Profile Similarity maps, based on a de. +EPSim is a python program that allows computing the similarity between the Sabatier's ideal reaction energies profile for a given catalytic cycle and the energy profile of potential catalysts. The computed similarities are then locally saved and automatically plotted as a function of a chemically and physically well-defined descriptor. + Requirements ------------