From 827592a8fdb9752f4b6202dcc2a4cfd0da322d28 Mon Sep 17 00:00:00 2001
From: Marcin Kirsz <mkirsz@ed.ac.uk>
Date: Mon, 10 Feb 2025 16:48:59 +0000
Subject: [PATCH] Added ErRMSE
---
include/tadah/mlip/analytics/analytics.h | 3 +++
src/analytics.cpp | 20 ++++++++++++++++++++
2 files changed, 23 insertions(+)
diff --git a/include/tadah/mlip/analytics/analytics.h b/include/tadah/mlip/analytics/analytics.h
index 4a7dc4a..7dd1016 100644
--- a/include/tadah/mlip/analytics/analytics.h
+++ b/include/tadah/mlip/analytics/analytics.h
@@ -28,6 +28,9 @@ class Analytics {
*/
t_type calc_s_mae() const;
+ /** Return Energy/atom Relative Root Mean Square Error for each DBFILE. */
+ t_type calc_e_rrmse() const;
+
/** Return Energy/atom Root Mean Square Error for each DBFILE. */
t_type calc_e_rmse() const;
diff --git a/src/analytics.cpp b/src/analytics.cpp
index 4865127..57d1dca 100644
--- a/src/analytics.cpp
+++ b/src/analytics.cpp
@@ -78,6 +78,26 @@ t_type Analytics::calc_s_mae() const {
return smae_vec;
}
+t_type Analytics::calc_e_rrmse() const {
+ t_type errmse_vec(st.dbidx.size()-1);
+ double errmse=0;
+ size_t dbidx=0;
+ size_t N=0;
+ for (size_t i=0; i<st.size(); ++i) {
+ if (st(i).energy != 0.0) {
+ errmse += std::pow((st(i).energy - stp(i).energy)/st(i).energy,2);
+ N++;
+ }
+ if (i+1==st.dbidx[dbidx+1]) {
+ errmse_vec(dbidx)=std::sqrt(errmse/N);
+ errmse=0;
+ N=0;
+ dbidx++;
+ }
+ }
+ return errmse_vec;
+}
+
t_type Analytics::calc_e_rmse() const{
t_type ermse_vec(st.dbidx.size()-1);
--
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