User contributions for Jona

31 October 2024

• 12:3412:34, 31 October 2024 diff hist +264‎ Best practices for machine-learned force fields ‎ →‎Best practice training modes current

22 October 2024

• 15:5215:52, 22 October 2024 diff hist −427‎ Molecular dynamics calculations ‎ →‎Initial velocities current
• 15:5215:52, 22 October 2024 diff hist +309‎ POSCAR ‎ →‎Full format specification current

16 October 2024

• 19:2619:26, 16 October 2024 diff hist +832‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
• 19:1619:16, 16 October 2024 diff hist +76‎ Time-propagation algorithms in molecular dynamics ‎ →‎Leap-Frog Integration scheme
• 19:1419:14, 16 October 2024 diff hist +150‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
• 19:0919:09, 16 October 2024 diff hist −1‎ Time-propagation algorithms in molecular dynamics ‎ →‎Leap-Frog Integration scheme
• 19:0919:09, 16 October 2024 diff hist 0‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
• 19:0619:06, 16 October 2024 diff hist +420‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
• 19:0219:02, 16 October 2024 diff hist +644‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
• 18:4118:41, 16 October 2024 diff hist +202‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
• 18:1618:16, 16 October 2024 diff hist +2,363‎ N Time-propagation algorithms in molecular dynamics ‎ Created page with " In molecular dynamics simulations the positions <math>\mathbf{r}_{i}(t)</math> and velocities <math>\mathbf{v}_{i}(t)</math> are monitored as functions of time <math>t</math>. This time dependence is obtained by integrating Newton's equations of motion. To solve the equations of motions a color mix of integration algorithms was developed. The time dependence of a particle can be expressed in a Taylor expansion ::<math> \mathbf{r}_{i}(t+\Delta t) = \mathbf{r}_{i}(t) +..."
• 17:4917:49, 16 October 2024 diff hist +441‎ Template:MDCOMBINATIONS ‎No edit summary current
• 17:2317:23, 16 October 2024 diff hist +95‎ Molecular dynamics calculations ‎No edit summary
• 17:2017:20, 16 October 2024 diff hist +262‎ Molecular dynamics calculations ‎No edit summary
• 17:1317:13, 16 October 2024 diff hist +427‎ Molecular dynamics calculations ‎No edit summary

17 June 2024

• 09:2909:29, 17 June 2024 diff hist +174‎ Construction:VASPML LAMMPS Interface ‎ →‎Running LAMMPS with VASP machine-learned force field
• 09:2409:24, 17 June 2024 diff hist +2‎ Construction:VASPML LAMMPS Interface ‎No edit summary
• 08:2908:29, 17 June 2024 diff hist −12‎ Construction:VASPML LAMMPS Interface ‎ →‎LAMMPS input scripts
• 08:2908:29, 17 June 2024 diff hist +125‎ Construction:VASPML LAMMPS Interface ‎ →‎LAMMPS input scripts
• 08:1208:12, 17 June 2024 diff hist +215‎ Construction:VASPML LAMMPS Interface ‎ →‎LAMMPS input scripts
• 08:0708:07, 17 June 2024 diff hist +100‎ Construction:VASPML LAMMPS Interface ‎ →‎Technical details
• 08:0408:04, 17 June 2024 diff hist +2‎ Construction:VASPML LAMMPS Interface ‎ →‎Automatic patching and compilations of **LAMMPS**
• 08:0308:03, 17 June 2024 diff hist +24‎ Construction:VASPML LAMMPS Interface ‎ →‎Makefile options
• 07:5907:59, 17 June 2024 diff hist +44‎ Construction:VASPML LAMMPS Interface ‎ →‎Compile-time options
• 07:4307:43, 17 June 2024 diff hist +342‎ Construction:VASPML LAMMPS Interface ‎No edit summary
• 07:2907:29, 17 June 2024 diff hist +54‎ Construction:VASPML LAMMPS Interface ‎No edit summary
• 05:5805:58, 17 June 2024 diff hist +313‎ Construction:VASPML LAMMPS Interface ‎No edit summary
• 05:5305:53, 17 June 2024 diff hist +10‎ Construction:VASPML LAMMPS Interface ‎No edit summary
• 05:5205:52, 17 June 2024 diff hist +13,560‎ N Construction:VASPML LAMMPS Interface ‎ Created page with "# Quick How-To for experienced **VASP**/**LAMMPS** users 1. Just like in **VASP** pick a template from the `arch` directory and copy it to the base directory, e.g. <code> cp arch/makefile.include.gnu makefile.include </code> 2. Modify the build settings in `makefile.include` according to your system. 3. Compile a patched version of **LAMMPS** with support for **VASP** machine-learned force fields: <code> make lammps -j </code> 4. Switch to the `examples/lammps/CsPbBr3`..."

14 June 2024

• 07:5607:56, 14 June 2024 diff hist +11‎ Construction:VASPML Fortran-Interface ‎No edit summary current
• 07:5607:56, 14 June 2024 diff hist −3‎ Construction:VASPML Fortran-Interface ‎No edit summary
• 07:5507:55, 14 June 2024 diff hist +173‎ Construction:VASPML Fortran-Interface ‎No edit summary
• 07:5407:54, 14 June 2024 diff hist +1,357‎ Construction:VASPML Fortran-Interface ‎No edit summary
• 07:2807:28, 14 June 2024 diff hist +279‎ N Construction:VASPML Fortran-Interface ‎ Created page with "There is a new implementation of VASPML written in a c++. Currently the vasp/c++ interface is only available in the developer's version. The implementation of VASPML can only be executed in the {{TAGO|ML_MODE|RUN}}, when refitting was done beforehand with {{TAGO|ML_MODE|REFIT}}."
• 07:0707:07, 14 June 2024 diff hist 0‎ Construction:Machine learning force field: Theory ‎ →‎Spilling factor
• 07:0007:00, 14 June 2024 diff hist +183‎ Construction:ML IERR ‎No edit summary

13 June 2024

• 14:5614:56, 13 June 2024 diff hist +8‎ Construction:ML IERR ‎No edit summary
• 14:5114:51, 13 June 2024 diff hist +84‎ Construction:ML IERR ‎No edit summary
• 14:4114:41, 13 June 2024 diff hist +32‎ Construction:ML IERR ‎No edit summary
• 14:3914:39, 13 June 2024 diff hist +3‎ Construction:ML IERR ‎No edit summary
• 14:3814:38, 13 June 2024 diff hist −2‎ Construction:ML IERR ‎No edit summary
• 14:3814:38, 13 June 2024 diff hist +8‎ Construction:ML IERR ‎No edit summary
• 08:2208:22, 13 June 2024 diff hist +1‎ Best practices for machine-learned force fields ‎No edit summary

12 June 2024

• 13:2313:23, 12 June 2024 diff hist −7‎ Construction:Müller-Plathe method ‎ →‎Convergence Analysis for thermal conductivity
• 13:2313:23, 12 June 2024 diff hist +29‎ Construction:Müller-Plathe method ‎ →‎Convergence Analysis for thermal conductivity
• 12:5912:59, 12 June 2024 diff hist 0‎ File:FMP method convergence.png ‎ Jona uploaded a new version of File:FMP method convergence.png current
• 12:5712:57, 12 June 2024 diff hist −1‎ Construction:Müller-Plathe method ‎No edit summary
• 12:3812:38, 12 June 2024 diff hist +34‎ Construction:Müller-Plathe method ‎No edit summary
• 12:3712:37, 12 June 2024 diff hist +115‎ Construction:Müller-Plathe method ‎No edit summary