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"",
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@@ -573,7 +573,7 @@
"type": "markdown",
"body": [
"

Electronic-structure theory has become an invaluable tool in materials science. Still, the precision of different approaches has only recently been scrutinized thoroughly (for the PBE functional) using extremely accurate numerical settings [1]. A synergistic effort showed that \"most recent codes and methods converge toward a single value\", if extremely accurate and computationally expensive numerical settings ",
- "are employed. Little is known, however, about code- and method-specific deviances and error bars that arise under numerical settings commonly used in actual calculations.

", + "are employed. Little is known, however, about code- and method-specific deviances and errors that arise under numerical settings commonly used in actual calculations.

", "In this notebook, we use the NOMAD infrastructure to shed light on this issue by systematically investigating and analyzing the deviances in total and relative energies as function of typical settings for basis sets, k-grids, etc. For this purpose, the NOMAD team has systematically computed the properties of 71 elemental [1] and 81 binary solids in four different electronic-structure codes using various different computational settings, including extremely accurate ones that constitute a fully converged reference.

", "On one hand, this allows to analyze and compare the convergence behavior of different codes with respect to different settings. On the other hand, this allows to develop models ", "to estimate the errors in calculations for which no highly converged reference is available. As an example, we here discuss the following function", diff --git a/errorbars/errorbars_html.demoinfo.yaml b/errorbars/errorbars_html.demoinfo.yaml index a269b2b..43259ed 100644 --- a/errorbars/errorbars_html.demoinfo.yaml +++ b/errorbars/errorbars_html.demoinfo.yaml @@ -2,7 +2,7 @@ "id": "5a09a48280996e0031366345", "type": "demos", "attributes": { -"title": "Analyzing and estimating error bars from high-accuracy references", +"title": "Error estimates from high-accuracy electronic structure reference calculations", "logicalPath": "/data/shared/tutorialsNew/errorbars/errorbars_html.bkr", "authors": ["Bieniek, Björn", "Strange, Mikkel", "Carbogno, Christian"], "editLink": "/notebook-edit/data/shared/tutorialsNew/errorbars/errorbars_html.bkr", @@ -19,7 +19,7 @@ "platform" : "beaker", "language" : ["python", "javascript"], "data_analytics_method" : ["Linear Least-squares Regression"], - "application_section" : ["Error bars"], + "application_section" : ["Error estimates"], "application_keyword": ["Binaries", "Elemental solids"] } } -- GitLab

", + "are employed. Little is known, however, about code- and method-specific deviances and errors that arise under numerical settings commonly used in actual calculations.

", "In this notebook, we use the NOMAD infrastructure to shed light on this issue by systematically investigating and analyzing the deviances in total and relative energies as function of typical settings for basis sets, k-grids, etc. For this purpose, the NOMAD team has systematically computed the properties of 71 elemental [1] and 81 binary solids in four different electronic-structure codes using various different computational settings, including extremely accurate ones that constitute a fully converged reference.

", "On one hand, this allows to analyze and compare the convergence behavior of different codes with respect to different settings. On the other hand, this allows to develop models ", "to estimate the errors in calculations for which no highly converged reference is available. As an example, we here discuss the following function", diff --git a/errorbars/errorbars_html.demoinfo.yaml b/errorbars/errorbars_html.demoinfo.yaml index a269b2b..43259ed 100644 --- a/errorbars/errorbars_html.demoinfo.yaml +++ b/errorbars/errorbars_html.demoinfo.yaml @@ -2,7 +2,7 @@ "id": "5a09a48280996e0031366345", "type": "demos", "attributes": { -"title": "Analyzing and estimating error bars from high-accuracy references", +"title": "Error estimates from high-accuracy electronic structure reference calculations", "logicalPath": "/data/shared/tutorialsNew/errorbars/errorbars_html.bkr", "authors": ["Bieniek, Björn", "Strange, Mikkel", "Carbogno, Christian"], "editLink": "/notebook-edit/data/shared/tutorialsNew/errorbars/errorbars_html.bkr", @@ -19,7 +19,7 @@ "platform" : "beaker", "language" : ["python", "javascript"], "data_analytics_method" : ["Linear Least-squares Regression"], - "application_section" : ["Error bars"], + "application_section" : ["Error estimates"], "application_keyword": ["Binaries", "Elemental solids"] } } -- GitLab