ML REG - Revision history

Singraber at 07:57, 24 October 2025

2025-10-24T07:57:24Z

← Older revision		Revision as of 07:57, 24 October 2025
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	{{DISPLAYTITLE:ML_REG}}		{{DISPLAYTITLE:ML_REG}}
	This file contains the regression results of the force field training compared to the ab-initio training data in the last training step.		This file contains the regression results of the force field training compared to the ab-initio training data in the last training step.
	This file is written for {{~~TAGO~~\|ML_MODE\|train, select}}.		This file is written for {{TAG\|ML_MODE\|train, select}}.

	A sample output should look like the following:		A sample output should look like the following:

2025-03-07T13:35:13Z

← Older revision		Revision as of 13:35, 7 March 2025
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	----		----

	[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output ~~Files~~]]		[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output files]]

2023-10-19T14:49:37Z

← Older revision		Revision as of 14:49, 19 October 2023
Line 1:		Line 1:
	{{DISPLAYTITLE:ML_REG}}		{{DISPLAYTITLE:ML_REG}}
	This file contains the regression results of the force field training compared to the ab-initio training data in the last training step.		This file contains the regression results of the force field training compared to the ab-initio training data in the last training step.
	This file is written for {{~~TAG~~\|~~ML_ISTART~~}}~~=0,1 and 3~~.		This file is written for {{TAGO\|ML_MODE\|train, select}}.

	A sample output should look like the following:		A sample output should look like the following:

2022-10-24T15:26:18Z

← Older revision		Revision as of 15:26, 24 October 2022
Line 36:		Line 36:
	The first column contains the ab-initio data. The second column contains the fitted data.		The first column contains the ab-initio data. The second column contains the fitted data.
	*<code>Total energies (eV)</code>: The number of lines corresponds to the number of training structures (<code>The number of configurations</code> in the corresponding {{TAG\|ML_ABN}} file).		*<code>Total energies (eV)</code>: The number of lines corresponds to the number of training structures (<code>The number of configurations</code> in the corresponding {{TAG\|ML_ABN}} file).
	*<code>Forces (eV ang.^-1)</code>: Contains 3 lines (Cartesian directions) for each atom in each training structure. The ~~directions vary~~ first, then the atoms, and last the training structures.		*<code>Forces (eV ang.^-1)</code>: Contains 3 lines (Cartesian directions) for each atom in each training structure. The direction varies first, then the atoms, and last the training structures.
	*<code>Stress (kbar)</code>: Contains 6 lines for the tensor components of each training structure.		*<code>Stress (kbar)</code>: Contains 6 lines for the tensor components of each training structure.
	----		----

	[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]		[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]

2022-10-24T11:59:24Z

← Older revision		Revision as of 11:59, 24 October 2022
Line 36:		Line 36:
	The first column contains the ab-initio data. The second column contains the fitted data.		The first column contains the ab-initio data. The second column contains the fitted data.
	*<code>Total energies (eV)</code>: The number of lines corresponds to the number of training structures (<code>The number of configurations</code> in the corresponding {{TAG\|ML_ABN}} file).		*<code>Total energies (eV)</code>: The number of lines corresponds to the number of training structures (<code>The number of configurations</code> in the corresponding {{TAG\|ML_ABN}} file).
	*<code>Forces (eV ang.^-1)</code>: Contains 3 lines (Cartesian directions) for each atom in each training structure. The directions vary first, then the atoms and as last the training structures.		*<code>Forces (eV ang.^-1)</code>: Contains 3 lines (Cartesian directions) for each atom in each training structure. The directions vary first, then the atoms, and last the training structures.
	*<code>Stress (kbar)</code>: Contains 6 lines for the tensor components of each training structure.		*<code>Stress (kbar)</code>: Contains 6 lines for the tensor components of each training structure.
	----		----

	[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]		[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]

2022-10-24T11:45:52Z

← Older revision		Revision as of 11:45, 24 October 2022
Line 1:		Line 1:
	{{DISPLAYTITLE:ML_REG}}		{{DISPLAYTITLE:ML_REG}}
	This file contains the regression results of the force field training compared to the ab-initio training data in the last training step.		This file contains the regression results of the force field training compared to the ab-initio training data in the last training step.
			This file is written for {{TAG\|ML_ISTART}}=0,1 and 3.

	A sample output should look like the following:		A sample output should look like the following:

2022-10-24T11:44:41Z

← Older revision		Revision as of 11:44, 24 October 2022
Line 35:		Line 35:
	The first column contains the ab-initio data. The second column contains the fitted data.		The first column contains the ab-initio data. The second column contains the fitted data.
	*<code>Total energies (eV)</code>: The number of lines corresponds to the number of training structures (<code>The number of configurations</code> in the corresponding {{TAG\|ML_ABN}} file).		*<code>Total energies (eV)</code>: The number of lines corresponds to the number of training structures (<code>The number of configurations</code> in the corresponding {{TAG\|ML_ABN}} file).
	*<code>Forces (eV ang.^-1)</code>:		*<code>Forces (eV ang.^-1)</code>: Contains 3 lines (Cartesian directions) for each atom in each training structure. The directions vary first, then the atoms and as last the training structures.
			*<code>Stress (kbar)</code>: Contains 6 lines for the tensor components of each training structure.
	----		----

	[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]		[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]

2022-10-24T11:03:07Z

← Older revision		Revision as of 11:03, 24 October 2022
Line 33:		Line 33:
	... ...		... ...
	</pre>		</pre>
			The first column contains the ab-initio data. The second column contains the fitted data.
			*<code>Total energies (eV)</code>: The number of lines corresponds to the number of training structures (<code>The number of configurations</code> in the corresponding {{TAG\|ML_ABN}} file).
			*<code>Forces (eV ang.^-1)</code>:
	----		----

	[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]		[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]

2022-10-24T10:54:08Z

@@ Line 4: / Line 4: @@
 A sample output should look like the following:
 <pre>
-dfefefdfe
+****************************************************************************************************
-dfef
+     Results at         52 MD step.
- efe
+====================================================================================================
 </pre>

2022-10-24T10:52:28Z

← Older revision		Revision as of 10:52, 24 October 2022
Line 1:		Line 1:
	{{DISPLAYTITLE:ML_REG}}		{{DISPLAYTITLE:ML_REG}}
	This file ~~conatains~~ the regression results of the force field training compared to the ab-initio training data.		This file contains the regression results of the force field training compared to the ab-initio training data in the last training step.

			A sample output should look like the following:
			<pre>
			dfefefdfe
			dfef
			efe
			</pre>

	----		----

	[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]		[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]