From 9dcb7e9935bce5197a12c44145ccea9bb0b4ce29 Mon Sep 17 00:00:00 2001 From: gelzinyte Date: Mon, 29 Jul 2024 15:13:38 +0200 Subject: [PATCH] update reference errors to daisy chain example --- docs/source/examples.daisy_chain_mlip_fitting.ipynb | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/docs/source/examples.daisy_chain_mlip_fitting.ipynb b/docs/source/examples.daisy_chain_mlip_fitting.ipynb index 6f755f0b..07520478 100644 --- a/docs/source/examples.daisy_chain_mlip_fitting.ipynb +++ b/docs/source/examples.daisy_chain_mlip_fitting.ipynb @@ -620,14 +620,13 @@ "\n", "ref_errors = {\n", " 'atomization_energy/atom': {\n", - " 'train': {'RMSE': 0.026086070005729697, 'MAE': 0.02188233965637977, 'count': 50},\n", - " '_ALL_': {'RMSE': 0.02631013293566519, 'MAE': 0.02217457525203221, 'count': 100},\n", - " 'test': {'RMSE': 0.026532303741682858, 'MAE': 0.02246681084768465, 'count': 50}},\n", + " 'train': {'RMSE': 0.020425437431681327, 'MAE': 0.016212666323964592, 'count': 50}, \n", + " '_ALL_': {'RMSE': 0.01965484792256244, 'MAE': 0.015378010911287552, 'count': 100}, \n", + " 'test': {'RMSE': 0.01885278757750655, 'MAE': 0.014543355498610513, 'count': 50}}, \n", " 'forces/comp': {\n", - " 'train': {'RMSE': 0.6700484048236104, 'MAE': 0.48912067870708253, 'count': 5097},\n", - " '_ALL_': {'RMSE': 0.674843619212047, 'MAE': 0.49305958821652923, 'count': 10188},\n", - " 'test': {'RMSE': 0.6796105918104188, 'MAE': 0.49700313992928696, 'count': 5091}}\n", - "}\n", + " 'train': {'RMSE': 0.6318812940305143, 'MAE': 0.4633571169452562, 'count': 5133},\n", + " '_ALL_': {'RMSE': 0.6455044814693653, 'MAE': 0.4741960245074422, 'count': 10212}, \n", + " 'test': {'RMSE': 0.6589864341996843, 'MAE': 0.48515017148848205, 'count': 5079}}}\n", "\n", "print(errors)\n", "\n",