Best practices for machine-learned force fields: Revision history

11 April 2024

• curprev 07:1507:15, 11 April 2024‎ Karsai talk contribs‎ 60,432 bytes +17‎ →‎Reduced descriptors
• curprev 07:1407:14, 11 April 2024‎ Karsai talk contribs‎ 60,415 bytes −12‎ →‎Controlling the descriptor reduction

20 March 2024

• curprev 13:5013:50, 20 March 2024‎ Karsai talk contribs‎ 60,427 bytes +4,522‎ No edit summary

16 January 2024

• curprev 09:2809:28, 16 January 2024‎ Jona talk contribs‎ 55,905 bytes +55‎ →‎Reduction of memory consumption in on-the-fly calculations
• curprev 09:2409:24, 16 January 2024‎ Jona talk contribs‎ 55,850 bytes −5‎ →‎Reduction of memory consumption in on-the-fly calculations
• curprev 09:2309:23, 16 January 2024‎ Jona talk contribs‎ 55,855 bytes −6‎ →‎Reduction of memory consumption in on-the-fly calculations
• curprev 09:2209:22, 16 January 2024‎ Jona talk contribs‎ 55,861 bytes −1‎ →‎Memory consumption
• curprev 09:2209:22, 16 January 2024‎ Jona talk contribs‎ 55,862 bytes −7‎ →‎Memory consumption
• curprev 09:1409:14, 16 January 2024‎ Jona talk contribs‎ 55,869 bytes −8‎ →‎Memory consumption
• curprev 09:1209:12, 16 January 2024‎ Jona talk contribs‎ 55,877 bytes +8‎ →‎Memory consumption
• curprev 09:0809:08, 16 January 2024‎ Jona talk contribs‎ 55,869 bytes −1‎ →‎Memory consumption
• curprev 09:0809:08, 16 January 2024‎ Jona talk contribs‎ 55,870 bytes +4‎ →‎Memory consumption
• curprev 09:0009:00, 16 January 2024‎ Jona talk contribs‎ 55,866 bytes 0‎ →‎Memory consumption
• curprev 08:5808:58, 16 January 2024‎ Jona talk contribs‎ 55,866 bytes +11‎ →‎Computational efficiency in production runs
• curprev 08:5708:57, 16 January 2024‎ Jona talk contribs‎ 55,855 bytes −48‎ →‎Computational efficiency in production runs
• curprev 08:5508:55, 16 January 2024‎ Jona talk contribs‎ 55,903 bytes −7‎ →‎Computational efficiency in production runs
• curprev 08:5308:53, 16 January 2024‎ Jona talk contribs‎ 55,910 bytes −1‎ →‎Computational efficiency in production runs
• curprev 08:5308:53, 16 January 2024‎ Jona talk contribs‎ 55,911 bytes −13‎ →‎Computational efficiency in production runs
• curprev 08:5008:50, 16 January 2024‎ Jona talk contribs‎ 55,924 bytes −5‎ →‎Monitoring MLFF run with blocked averages
• curprev 08:4908:49, 16 January 2024‎ Jona talk contribs‎ 55,929 bytes +139‎ →‎Monitoring MLFF run with blocked averages

10 January 2024

• curprev 11:1611:16, 10 January 2024‎ Karsai talk contribs‎ 55,790 bytes +10,136‎ No edit summary

11 November 2023

• curprev 07:3707:37, 11 November 2023‎ Huebsch talk contribs‎ 45,654 bytes +5‎ →‎Generating a representative test set Tag: Visual edit
• curprev 07:3407:34, 11 November 2023‎ Huebsch talk contribs‎ 45,649 bytes +1,852‎ →‎Testing

15 September 2023

• curprev 08:5708:57, 15 September 2023‎ Karsai talk contribs‎ 43,797 bytes +59‎ →‎Monitoring
• curprev 08:3608:36, 15 September 2023‎ Karsai talk contribs‎ 43,738 bytes −81‎ →‎Monitoring

11 May 2023

• curprev 09:5809:58, 11 May 2023‎ Karsai talk contribs‎ 43,819 bytes −1‎ No edit summary
• curprev 09:5809:58, 11 May 2023‎ Karsai talk contribs‎ 43,820 bytes +18‎ →‎Best practice training modes

5 May 2023

• curprev 08:1608:16, 5 May 2023‎ Singraber talk contribs‎ 43,802 bytes −12‎ →‎Best practice training modes
• curprev 07:2107:21, 5 May 2023‎ Jona talk contribs‎ 43,814 bytes +4‎ →‎Best practice training modes
• curprev 07:2107:21, 5 May 2023‎ Jona talk contribs‎ 43,810 bytes +510‎ →‎Best practice training modes

3 May 2023

• curprev 06:4406:44, 3 May 2023‎ Jona talk contribs‎ 43,300 bytes +12‎ No edit summary

2 May 2023

• curprev 06:1906:19, 2 May 2023‎ Jona talk contribs‎ 43,288 bytes −14‎ →‎Tuning on-the-fly parameters
• curprev 06:1806:18, 2 May 2023‎ Jona talk contribs‎ 43,302 bytes +37‎ →‎Accuracy
• curprev 06:1706:17, 2 May 2023‎ Jona talk contribs‎ 43,265 bytes 0‎ →‎Best practice training modes
• curprev 06:1106:11, 2 May 2023‎ Jona talk contribs‎ 43,265 bytes −2‎ →‎Best practice training modes
• curprev 06:1106:11, 2 May 2023‎ Jona talk contribs‎ 43,267 bytes +10‎ →‎Best practice training modes
• curprev 06:1006:10, 2 May 2023‎ Jona talk contribs‎ 43,257 bytes −2‎ →‎Best practice training modes
• curprev 06:0806:08, 2 May 2023‎ Jona talk contribs‎ 43,259 bytes −1‎ →‎Best practice training modes
• curprev 06:0806:08, 2 May 2023‎ Jona talk contribs‎ 43,260 bytes −16‎ →‎Best practice training modes
• curprev 06:0706:07, 2 May 2023‎ Jona talk contribs‎ 43,276 bytes 0‎ →‎Accurate force fields

28 April 2023

• curprev 09:4709:47, 28 April 2023‎ Vaspmaster talk contribs‎ 43,276 bytes +11‎ →‎Best practice training modes
• curprev 09:3909:39, 28 April 2023‎ Vaspmaster talk contribs‎ 43,265 bytes −14‎ →‎Best practice training modes

27 April 2023

• curprev 12:4212:42, 27 April 2023‎ Karsai talk contribs‎ 43,279 bytes 0‎ →‎Best practice training modes
• curprev 07:0607:06, 27 April 2023‎ Vaspmaster talk contribs‎ 43,279 bytes −5‎ No edit summary

14 April 2023

• curprev 09:1309:13, 14 April 2023‎ Karsai talk contribs‎ 43,284 bytes −2,914‎ No edit summary

31 March 2023

• curprev 15:4115:41, 31 March 2023‎ Kresse talk contribs‎ 46,198 bytes +1,212‎ Improvements in many places, mostly grammer, but also added hints Tag: Visual edit

29 March 2023

• curprev 07:2207:22, 29 March 2023‎ Jona talk contribs‎ 44,986 bytes +3,230‎ No edit summary
• curprev 07:0907:09, 29 March 2023‎ Jona talk contribs‎ 41,756 bytes +49‎ No edit summary
• curprev 07:0307:03, 29 March 2023‎ Jona talk contribs‎ 41,707 bytes +140‎ No edit summary
• curprev 07:0007:00, 29 March 2023‎ Jona talk contribs‎ 41,567 bytes +8‎ No edit summary
• curprev 06:5806:58, 29 March 2023‎ Jona talk contribs‎ 41,559 bytes +8‎ No edit summary
• curprev 06:5006:50, 29 March 2023‎ Jona talk contribs‎ 41,551 bytes +1,119‎ No edit summary
• curprev 06:4206:42, 29 March 2023‎ Jona talk contribs‎ 40,432 bytes +20‎ No edit summary
• curprev 06:3906:39, 29 March 2023‎ Jona talk contribs‎ 40,412 bytes +2‎ No edit summary
• curprev 06:3806:38, 29 March 2023‎ Jona talk contribs‎ 40,410 bytes 0‎ No edit summary
• curprev 06:3806:38, 29 March 2023‎ Jona talk contribs‎ 40,410 bytes 0‎ No edit summary
• curprev 06:3706:37, 29 March 2023‎ Jona talk contribs‎ 40,410 bytes 0‎ No edit summary
• curprev 06:3606:36, 29 March 2023‎ Jona talk contribs‎ 40,410 bytes +671‎ No edit summary
• curprev 06:2806:28, 29 March 2023‎ Jona talk contribs‎ 39,739 bytes +358‎ No edit summary
• curprev 06:1606:16, 29 March 2023‎ Jona talk contribs‎ 39,381 bytes −2,110‎ No edit summary
• curprev 06:1106:11, 29 March 2023‎ Jona talk contribs‎ 41,491 bytes −3,497‎ No edit summary

7 January 2023

• curprev 00:1100:11, 7 January 2023‎ Singraber talk contribs‎ 44,988 bytes +1‎ →‎Tuning on-the-fly parameters

1 December 2022

• curprev 10:3610:36, 1 December 2022‎ Tbucko talk contribs‎ 44,987 bytes 0‎ No edit summary Tag: Visual edit

16 September 2022

• curprev 18:4218:42, 16 September 2022‎ Kresse talk contribs‎ 44,987 bytes +26‎ →‎Accuracy

13 September 2022

• curprev 07:4507:45, 13 September 2022‎ Singraber talk contribs‎ m 44,961 bytes −2‎ →‎Example
• curprev 07:4407:44, 13 September 2022‎ Singraber talk contribs‎ m 44,963 bytes −2‎ →‎Example

12 September 2022

• curprev 20:3120:31, 12 September 2022‎ Kresse talk contribs‎ m 44,965 bytes +161‎ →‎Accurate force fields
• curprev 20:0620:06, 12 September 2022‎ Kresse talk contribs‎ 44,804 bytes +247‎ →‎Accurate force fields: Added ML_ISTART=3 as an alternative route
• curprev 20:0120:01, 12 September 2022‎ Kresse talk contribs‎ 44,557 bytes +270‎ →‎Retraining with re-selection of local reference configurations: small improvements and NSW added
• curprev 19:4919:49, 12 September 2022‎ Kresse talk contribs‎ 44,287 bytes +423‎ Added some for recommendations for ML_CTIFOR, and an best practice example line.
• curprev 09:1109:11, 12 September 2022‎ Karsai talk contribs‎ 43,864 bytes +765‎ →‎Monitoring
• curprev 08:4308:43, 12 September 2022‎ Karsai talk contribs‎ 43,099 bytes +314‎ →‎Monitoring
• curprev 08:3608:36, 12 September 2022‎ Karsai talk contribs‎ 42,785 bytes 0‎ →‎Monitoring
• curprev 08:3608:36, 12 September 2022‎ Karsai talk contribs‎ 42,785 bytes +7‎ →‎Monitoring
• curprev 08:3508:35, 12 September 2022‎ Karsai talk contribs‎ 42,778 bytes −1‎ →‎Monitoring
• curprev 08:3408:34, 12 September 2022‎ Karsai talk contribs‎ 42,779 bytes −9‎ →‎Monitoring
• curprev 08:3108:31, 12 September 2022‎ Karsai talk contribs‎ 42,788 bytes +87‎ →‎Monitoring

26 August 2022

• curprev 13:5613:56, 26 August 2022‎ Karsai talk contribs‎ 42,701 bytes 0‎ →‎Continuation runs and retraining without re-selection of local reference configurations
• curprev 13:5113:51, 26 August 2022‎ Karsai talk contribs‎ 42,701 bytes +282‎ →‎Retraining with re-selection of local reference configurations
• curprev 13:5013:50, 26 August 2022‎ Karsai talk contribs‎ 42,419 bytes −1‎ →‎Retraining
• curprev 13:5013:50, 26 August 2022‎ Karsai talk contribs‎ 42,420 bytes +1,356‎ No edit summary

13 August 2022

• curprev 06:3706:37, 13 August 2022‎ Huebsch talk contribs‎ m 41,064 bytes 0‎ Huebsch moved page Construction:Best practices for machine-learned force fields to Best practices for machine-learned force fields without leaving a redirect

12 August 2022

• curprev 15:4615:46, 12 August 2022‎ Singraber talk contribs‎ 41,064 bytes 0‎ →‎Basics
• curprev 15:3515:35, 12 August 2022‎ Singraber talk contribs‎ 41,064 bytes +1,035‎ No edit summary
• curprev 14:3314:33, 12 August 2022‎ Singraber talk contribs‎ 40,029 bytes 0‎ →‎Training
• curprev 14:2914:29, 12 August 2022‎ Singraber talk contribs‎ 40,029 bytes +253‎ →‎Basics
• curprev 13:5413:54, 12 August 2022‎ Singraber talk contribs‎ 39,776 bytes +4‎ No edit summary
• curprev 13:5113:51, 12 August 2022‎ Singraber talk contribs‎ 39,772 bytes +778‎ →‎Basics

11 August 2022

• curprev 17:2817:28, 11 August 2022‎ Karsai talk contribs‎ 38,994 bytes +61‎ →‎Basics
• curprev 15:5915:59, 11 August 2022‎ Singraber talk contribs‎ 38,933 bytes +1,293‎ →‎Basics

10 August 2022

• curprev 11:5711:57, 10 August 2022‎ Karsai talk contribs‎ 37,640 bytes +25‎ →‎Training
• curprev 11:2411:24, 10 August 2022‎ Karsai talk contribs‎ 37,615 bytes +225‎ →‎Basics
• curprev 11:2211:22, 10 August 2022‎ Karsai talk contribs‎ 37,390 bytes +382‎ →‎Training
• curprev 09:4109:41, 10 August 2022‎ Karsai talk contribs‎ 37,008 bytes 0‎ →‎Example
• curprev 09:4009:40, 10 August 2022‎ Karsai talk contribs‎ 37,008 bytes +1‎ →‎Application
• curprev 09:3909:39, 10 August 2022‎ Karsai talk contribs‎ 37,007 bytes +1‎ →‎Testing
• curprev 09:3809:38, 10 August 2022‎ Karsai talk contribs‎ 37,006 bytes −18‎ →‎Tuning on-the-fly parameters
• curprev 09:3409:34, 10 August 2022‎ Karsai talk contribs‎ 37,024 bytes +8‎ →‎Monitoring
• curprev 09:2909:29, 10 August 2022‎ Karsai talk contribs‎ 37,016 bytes −17‎ →‎Accurate force fields
• curprev 09:2609:26, 10 August 2022‎ Karsai talk contribs‎ 37,033 bytes +5‎ →‎Accuracy
• curprev 09:2409:24, 10 August 2022‎ Karsai talk contribs‎ 37,028 bytes −11‎ →‎Training
• curprev 09:2009:20, 10 August 2022‎ Karsai talk contribs‎ 37,039 bytes −2‎ →‎Basics

5 August 2022

• curprev 12:2712:27, 5 August 2022‎ Karsai talk contribs‎ 37,041 bytes +301‎ →‎Monitoring
• curprev 12:1912:19, 5 August 2022‎ Karsai talk contribs‎ 36,740 bytes +7‎ →‎Monitoring
• curprev 12:1812:18, 5 August 2022‎ Karsai talk contribs‎ 36,733 bytes +1,028‎ →‎Monitoring
• curprev 11:2711:27, 5 August 2022‎ Karsai talk contribs‎ 35,705 bytes +159‎ →‎Training
• curprev 11:2411:24, 5 August 2022‎ Karsai talk contribs‎ 35,546 bytes 0‎ →‎Training
• curprev 11:2311:23, 5 August 2022‎ Karsai talk contribs‎ 35,546 bytes +151‎ →‎Training

28 July 2022

• curprev 08:2308:23, 28 July 2022‎ Karsai talk contribs‎ 35,395 bytes −5‎ →‎Tuning on-the-fly parameters
• curprev 08:2208:22, 28 July 2022‎ Karsai talk contribs‎ 35,400 bytes −8‎ →‎Tuning on-the-fly parameters
• curprev 08:2008:20, 28 July 2022‎ Karsai talk contribs‎ 35,408 bytes +2‎ →‎Tuning on-the-fly parameters
• curprev 08:1108:11, 28 July 2022‎ Karsai talk contribs‎ 35,406 bytes +22‎ →‎Monitoring
• curprev 07:5007:50, 28 July 2022‎ Karsai talk contribs‎ 35,384 bytes +21‎ →‎Retraining
• curprev 07:4907:49, 28 July 2022‎ Karsai talk contribs‎ 35,363 bytes +185‎ →‎Retraining
• curprev 07:4207:42, 28 July 2022‎ Karsai talk contribs‎ 35,178 bytes +1‎ →‎Accuracy
• curprev 07:1907:19, 28 July 2022‎ Karsai talk contribs‎ 35,177 bytes 0‎ →‎Basics
• curprev 07:1707:17, 28 July 2022‎ Karsai talk contribs‎ 35,177 bytes 0‎ →‎Basics
• curprev 07:1607:16, 28 July 2022‎ Karsai talk contribs‎ 35,177 bytes +1‎ →‎Basics

27 July 2022

• curprev 15:5015:50, 27 July 2022‎ Karsai talk contribs‎ 35,176 bytes +55‎ →‎Related articles
• curprev 15:4915:49, 27 July 2022‎ Karsai talk contribs‎ 35,121 bytes +16‎ →‎Example
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• curprev 15:4415:44, 27 July 2022‎ Karsai talk contribs‎ 34,960 bytes +602‎ No edit summary
• curprev 13:3113:31, 27 July 2022‎ Karsai talk contribs‎ 34,358 bytes +66‎ →‎Monitoring
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• curprev 13:2513:25, 27 July 2022‎ Karsai talk contribs‎ 34,228 bytes −9‎ →‎General advices
• curprev 13:2413:24, 27 July 2022‎ Karsai talk contribs‎ 34,237 bytes +143‎ →‎General advices
• curprev 13:2313:23, 27 July 2022‎ Karsai talk contribs‎ 34,094 bytes +2‎ →‎General advices
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• curprev 13:1713:17, 27 July 2022‎ Karsai talk contribs‎ 33,702 bytes +158‎ →‎Monitoring
• curprev 13:1313:13, 27 July 2022‎ Karsai talk contribs‎ 33,544 bytes +2‎ →‎Accurate force fields
• curprev 13:1313:13, 27 July 2022‎ Karsai talk contribs‎ 33,542 bytes +3,234‎ No edit summary
• curprev 13:1013:10, 27 July 2022‎ Karsai talk contribs‎ 30,308 bytes +18‎ →‎Monitoring
• curprev 13:0713:07, 27 July 2022‎ Karsai talk contribs‎ 30,290 bytes +162‎ No edit summary
• curprev 13:0613:06, 27 July 2022‎ Karsai talk contribs‎ 30,128 bytes +11,825‎ →‎Example
• curprev 12:5512:55, 27 July 2022‎ Karsai talk contribs‎ 18,303 bytes +477‎ →‎General advices
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20 July 2022

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• curprev 16:5616:56, 20 July 2022‎ Karsai talk contribs‎ 13,373 bytes +269‎ →‎Accuracy
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• curprev 13:0913:09, 20 July 2022‎ Karsai talk contribs‎ 11,984 bytes +19‎ No edit summary
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19 July 2022

• curprev 16:1916:19, 19 July 2022‎ Karsai talk contribs‎ 7,697 bytes −10‎ →‎Example
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• curprev 12:5912:59, 19 July 2022‎ Karsai talk contribs‎ 6,181 bytes −1‎ →‎Related articles
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6 May 2022

• curprev 15:4415:44, 6 May 2022‎ Singraber talk contribs‎ 3,622 bytes +1,197‎ No edit summary
• curprev 09:2809:28, 6 May 2022‎ Huebsch talk contribs‎ 2,425 bytes +2,425‎ Created page with "Using the machine-learning–force-fields method, VASP can construct force fields based on ab-initio simulations. There are many asp..."