User contributions for Karsai
11 June 2024
- 18:4318:43, 11 June 2024 diff hist +19 Construction:ML IERR No edit summary
- 18:4118:41, 11 June 2024 diff hist +2,225 N Construction:ML IERR Created page with "{{DISPLAYTITLE:ML_IERR}} {{TAGDEF|ML_IERR|[integer]|0}} Description: Calculation and output frequency of error estimates for {{TAG|ML_MODE}}=''RUN' runs. ---- This tag sets the distance in units of molecular-dynamics steps at which the spilling factor is written out to the {{TAG|ML_LOGFILE}}. The spilling factor is calculated for each atom in the current structure and the maximum spilling factor among all atoms is written out as ''SFF'' (''SF'' before fitting for non pr..."
- 07:5407:54, 11 June 2024 diff hist −29 Construction:Best practices for machine-learned force fields No edit summary
- 07:5207:52, 11 June 2024 diff hist +28 Construction:Machine learning force field: Theory →Spilling factor
- 07:5107:51, 11 June 2024 diff hist −162 Template:Cite No edit summary Tag: Manual revert
- 07:5007:50, 11 June 2024 diff hist −27 Construction:Machine learning force field: Theory →Spilling factor
- 07:4907:49, 11 June 2024 diff hist +22 Construction:Machine learning force field: Theory →Spilling factor
- 07:4907:49, 11 June 2024 diff hist +162 Template:Cite No edit summary Tag: Reverted
- 07:4407:44, 11 June 2024 diff hist +27 Construction:Machine learning force field: Theory →Spilling factor
10 June 2024
- 09:5109:51, 10 June 2024 diff hist +13 Construction:FMP DIRECTION No edit summary
27 May 2024
- 07:5407:54, 27 May 2024 diff hist +56 Construction:Machine learning force field: Theory →Spilling factor
- 07:5007:50, 27 May 2024 diff hist −52 Construction:Machine learning force field: Theory →Spilling factor
- 07:5007:50, 27 May 2024 diff hist +395 Construction:Machine learning force field: Theory →Spilling factor
- 07:4507:45, 27 May 2024 diff hist +134 Construction:Machine learning force field: Theory →Spilling factor
- 07:3607:36, 27 May 2024 diff hist +421 Construction:Machine learning force field: Theory →Error estimation
- 07:1507:15, 27 May 2024 diff hist +42 Construction:Machine learning force field: Theory →Prediction and error estimates
- 07:1307:13, 27 May 2024 diff hist 0 Construction:Machine learning force field: Theory No edit summary
- 07:1307:13, 27 May 2024 diff hist −7 Machine learning force field: Theory No edit summary current
26 April 2024
- 09:1609:16, 26 April 2024 diff hist +129 ML DESC TYPE No edit summary current
- 07:3707:37, 26 April 2024 diff hist +91 Template:Table - Output interval options No edit summary
24 April 2024
11 April 2024
- 07:1507:15, 11 April 2024 diff hist +17 Best practices for machine-learned force fields →Reduced descriptors
- 07:1407:14, 11 April 2024 diff hist −12 Best practices for machine-learned force fields →Controlling the descriptor reduction
20 March 2024
- 14:0114:01, 20 March 2024 diff hist +138 ML NRANK SPARSDES No edit summary current
- 14:0114:01, 20 March 2024 diff hist +79 ML RDES SPARSDES No edit summary current
- 14:0014:00, 20 March 2024 diff hist +852 ML LSPARSDES No edit summary
- 13:5613:56, 20 March 2024 diff hist +3,968 N ML DESC TYPE Created page with "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|0}} Description: This tag selects the descriptor type of the three-body descriptor used in machine learning force fields. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- {{NB|mind|This tag is only available for {{TAG|ML_MODE}}{{=}}'refit' and {{TAG|ML_MODE}}{{=}}'run'}}. This tag selects how the three-body descriptor is calculated and the following options are available: *{{TAG|ML_DESC_TYPE}}=0:..."
- 13:5513:55, 20 March 2024 diff hist +445 Machine learning force field: Theory No edit summary
- 13:5013:50, 20 March 2024 diff hist +4,522 Best practices for machine-learned force fields No edit summary
1 March 2024
- 21:5121:51, 1 March 2024 diff hist +3 MDALGO →{{TAG|MDALGO}}=5: Canonical sampling through velocity-rescaling (CSVR thermostat)
- 21:5121:51, 1 March 2024 diff hist +1 MDALGO →{{TAG|MDALGO}}=5: Canonical sampling through velocity-rescaling (CSVR thermostat)
- 21:5021:50, 1 March 2024 diff hist +75 MDALGO →{{TAG|MDALGO}}=5: Canonical sampling through velocity-rescaling (CSVR thermostat)
17 February 2024
- 08:4208:42, 17 February 2024 diff hist −8 CHG No edit summary current
16 February 2024
- 22:4422:44, 16 February 2024 diff hist −8 CHGCAR No edit summary
9 February 2024
- 09:4009:40, 9 February 2024 diff hist −4 Construction:Best practices for machine-learned force fields →Controlling the descriptor reduction
- 09:3909:39, 9 February 2024 diff hist +69 Construction:Best practices for machine-learned force fields →Controlling the descriptor reduction
- 09:3709:37, 9 February 2024 diff hist +9 Construction:Best practices for machine-learned force fields →Descriptor reduction for production runs
8 February 2024
- 09:1909:19, 8 February 2024 diff hist +7 Construction:Best practices for machine-learned force fields No edit summary
7 February 2024
- 23:1323:13, 7 February 2024 diff hist −32 Construction:Best practices for machine-learned force fields →Descriptor reduction for production runs
- 23:1223:12, 7 February 2024 diff hist +30 Construction:Best practices for machine-learned force fields →Descriptor reduction for production runs
- 23:1223:12, 7 February 2024 diff hist +387 Construction:Best practices for machine-learned force fields →Descriptor reduction for production runs
- 23:0423:04, 7 February 2024 diff hist 0 Construction:Best practices for machine-learned force fields →Controlling the descriptor reduction
- 23:0323:03, 7 February 2024 diff hist −2 Construction:Best practices for machine-learned force fields →Controlling the descriptor reduction
- 23:0323:03, 7 February 2024 diff hist +827 Construction:Best practices for machine-learned force fields →Controlling the descriptor reduction
- 22:4322:43, 7 February 2024 diff hist +334 Construction:Best practices for machine-learned force fields →Controlling the descriptor reduction
- 22:3822:38, 7 February 2024 diff hist +505 Construction:Best practices for machine-learned force fields →Controlling the descriptor reduction
- 22:2822:28, 7 February 2024 diff hist −1 Construction:Best practices for machine-learned force fields →Descriptor reduction for production runs
- 22:2522:25, 7 February 2024 diff hist −2 Construction:Best practices for machine-learned force fields →Descriptor reduction for production runs
- 22:2522:25, 7 February 2024 diff hist −6 Construction:Best practices for machine-learned force fields →Controlling the descriptor reduction
- 22:2522:25, 7 February 2024 diff hist −6 Construction:Best practices for machine-learned force fields →Controlling the descriptor reduction