User contributions for Kresse
17 September 2022
- 10:2310:23, 17 September 2022 diff hist +4 m ML ICRITERIA No edit summary
- 10:2210:22, 17 September 2022 diff hist +294 ML MHIS ICRITERIA=2 added.
- 10:1510:15, 17 September 2022 diff hist −9 m ML ICRITERIA No edit summary Tag: Visual edit: Switched
- 10:1110:11, 17 September 2022 diff hist −107 m ML ICRITERIA No edit summary
- 10:0410:04, 17 September 2022 diff hist −1 m ML CX No edit summary Tag: Visual edit
- 09:5509:55, 17 September 2022 diff hist +68 m ML CX No edit summary Tag: Visual edit
- 09:5309:53, 17 September 2022 diff hist +32 m ML CX No edit summary Tag: Visual edit
- 09:5109:51, 17 September 2022 diff hist +417 ML CX ML_ICRITERIA=2 explained in more detail. Tag: Visual edit
- 09:4709:47, 17 September 2022 diff hist +12 ML MHIS No edit summary
- 09:3809:38, 17 September 2022 diff hist +315 m ML MHIS No edit summary
- 09:3109:31, 17 September 2022 diff hist +2,668 ML ICRITERIA ML_ICRITERIA=2 explained in more detail. Attempting to give a more concise overview.
16 September 2022
- 18:4218:42, 16 September 2022 diff hist +26 Best practices for machine-learned force fields →Accuracy
13 September 2022
- 08:4208:42, 13 September 2022 diff hist +229 ML ICRITERIA ML_XMIX reference added
12 September 2022
- 20:3120:31, 12 September 2022 diff hist +161 m Best practices for machine-learned force fields →Accurate force fields
- 20:0620:06, 12 September 2022 diff hist +247 Best practices for machine-learned force fields →Accurate force fields: Added ML_ISTART=3 as an alternative route
- 20:0120:01, 12 September 2022 diff hist +270 Best practices for machine-learned force fields →Retraining with re-selection of local reference configurations: small improvements and NSW added
- 19:4919:49, 12 September 2022 diff hist +423 Best practices for machine-learned force fields Added some for recommendations for ML_CTIFOR, and an best practice example line.
26 August 2022
- 08:5408:54, 26 August 2022 diff hist −1 ML ISTART No edit summary
- 08:5408:54, 26 August 2022 diff hist +44 ML MCONF NEW No edit summary
- 08:4708:47, 26 August 2022 diff hist +250 ML ISTART No edit summary
- 08:4208:42, 26 August 2022 diff hist +67 ML MCONF NEW No edit summary
10 August 2022
- 13:4913:49, 10 August 2022 diff hist +12 NATURALO No edit summary
- 13:4613:46, 10 August 2022 diff hist +43 NATURALO No edit summary
29 July 2022
- 09:2509:25, 29 July 2022 diff hist +22 ML MCONF NEW Documented that increasing the parameter for ML_ISTART=3 increases efficiency.
- 09:2409:24, 29 July 2022 diff hist +1 ML MCONF NEW No edit summary
- 09:2309:23, 29 July 2022 diff hist +135 ML MCONF NEW No edit summary
17 May 2022
- 19:3719:37, 17 May 2022 diff hist −1 NBLOCK No edit summary
- 19:3719:37, 17 May 2022 diff hist +79 NBLOCK No edit summary
27 April 2022
- 16:1016:10, 27 April 2022 diff hist +162 m ML LMAX2 Smallest safe settig for LMAX
- 12:3612:36, 27 April 2022 diff hist +46 ML EPS LOW Updated recommendation for value range
5 April 2022
- 07:5607:56, 5 April 2022 diff hist +941 NTEMPER Update to describe most recent update for NTEMPER
29 March 2022
- 18:4518:45, 29 March 2022 diff hist +397 PSTRESS Edit brief description how to correct for Pulay stress
23 March 2022
- 17:3717:37, 23 March 2022 diff hist −2 ML CTIFOR No edit summary
- 17:2217:22, 23 March 2022 diff hist +56 m ML EPS REG Wording further improved
- 17:1717:17, 23 March 2022 diff hist +105 m ML EPS REG Wording improved
18 March 2022
- 07:5307:53, 18 March 2022 diff hist +110 m LTEMPER No edit summary
- 07:4907:49, 18 March 2022 diff hist +868 m LTEMPER References added, equations added
17 March 2022
- 08:3008:30, 17 March 2022 diff hist +65 LTEMPER No edit summary
- 08:3008:30, 17 March 2022 diff hist +65 LTEMPER No edit summary
- 08:2808:28, 17 March 2022 diff hist +558 N NTEMPER Created page with "{{TAGDEF|NTEMPER|[integer]| 200}} Description: {{TAG|NTEMPER}} specified how often temperature swaps are attempted during parallel tempering. The flag must be used in combina..."
- 08:0808:08, 17 March 2022 diff hist +1,555 N LTEMPER Created page with "{{TAGDEF|LTEMPER|[logical]|.FALSE.}} Description: {{TAG|LTEMPER}} specified whether parallel tempering is used. The flag must be used in combination with {{TAG|IMAGES}}. --..."
15 March 2022
- 14:3514:35, 15 March 2022 diff hist +1,155 MAXMIX Description when not to use MAXMIX added
16 February 2022
- 13:2613:26, 16 February 2022 diff hist −14 m ML SION1 Cross reference updated to Accurate force fields
- 13:2513:25, 16 February 2022 diff hist +217 m ML SION1 Cross reference to Sparsification of local reference configurations
- 08:5608:56, 16 February 2022 diff hist −86 ML EPS LOW No edit summary
3 February 2022
- 07:1107:11, 3 February 2022 diff hist +386 ML IALGO LINREG No edit summary
21 January 2022
- 14:0514:05, 21 January 2022 diff hist −112 Energy vs volume Volume relaxations and Pulay stress →FAQ: Why is my energy vs. volume plot jagged: PREC= ACCURATE instead of High recommended. Improved language. Tag: Visual edit
- 13:5913:59, 21 January 2022 diff hist −145 Energy vs volume Volume relaxations and Pulay stress Improved wording, grammer and language
19 January 2022
- 09:3409:34, 19 January 2022 diff hist +26 PRECFOCK No edit summary Tag: Visual edit: Switched
12 January 2022
- 16:4916:49, 12 January 2022 diff hist +79 LTRIPLET No edit summary