User contributions for Kresse
27 March 2023
- 14:3614:36, 27 March 2023 diff hist +120 ML MODE No edit summary Tag: Visual edit
- 14:3314:33, 27 March 2023 diff hist +94 ML MODE No edit summary Tag: Visual edit
- 14:3214:32, 27 March 2023 diff hist −12 ML MODE No edit summary Tag: Visual edit
- 14:3114:31, 27 March 2023 diff hist −2,123 ML MODE No edit summary Tag: Visual edit
- 14:2314:23, 27 March 2023 diff hist +14 ML MODE No edit summary
- 14:1414:14, 27 March 2023 diff hist +93 ML MODE No edit summary
22 March 2023
- 06:4806:48, 22 March 2023 diff hist +6 m PSTRESS No edit summary
21 March 2023
- 18:3918:39, 21 March 2023 diff hist +520 PSTRESS Updated some mistakes in sign conventions. Improved wording. Explicitly discuss tensile and compressive stress and how this changes volume.
- 16:0716:07, 21 March 2023 diff hist +102 m PCDAT No edit summary
22 February 2023
- 18:1818:18, 22 February 2023 diff hist +45 ML SCLC CTIFOR No edit summary Tag: Visual edit
- 18:1818:18, 22 February 2023 diff hist +129 ML SCLC CTIFOR No edit summary Tag: Visual edit
19 December 2022
- 08:5708:57, 19 December 2022 diff hist +127 m ML MB No edit summary Tag: Visual edit
- 08:4208:42, 19 December 2022 diff hist +496 ML MB No edit summary
10 November 2022
- 13:0213:02, 10 November 2022 diff hist +224 LMAXPAW Discourage the use of LMAXPAW=-1 current
31 October 2022
- 07:5707:57, 31 October 2022 diff hist +54 m CHGCAR No edit summary Tag: Visual edit
18 September 2022
- 06:4106:41, 18 September 2022 diff hist +136 m ML CTIFOR No edit summary Tag: Visual edit
- 06:3906:39, 18 September 2022 diff hist +1 m ML ICRITERIA No edit summary
17 September 2022
- 15:2415:24, 17 September 2022 diff hist +15 m ML CX No edit summary Tag: Visual edit
- 15:2115:21, 17 September 2022 diff hist +31 m ML CTIFOR No edit summary Tag: Visual edit
- 15:2015:20, 17 September 2022 diff hist +42 m ML CX No edit summary
- 15:1815:18, 17 September 2022 diff hist +2 m ML ICRITERIA No edit summary
- 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