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mlff_select
Julien Steffen edited this page Mar 26, 2024
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This program enables fast and fully controlled reselections of basis sets for VASP machine-learning force fields. Further, training sets of several on-the-fly learning can be combined.
- Description of Input Files
- Geometry Optimizations
- Single Point Energy
- Ab Initio Molecular Dynamics
- Machine-Learning Force Fields
- Normal Modes and IR Spectrum
- Implicit Solvation
- Gibbs Free Energies
- External Electric Fields
- Density of States
- Band Structure
- Bader Charges
- DDEC6 Charges
- Wannier Orbitals
- Core Level (Shifts)
- Simulation of STM Images
- Charge Density Differences
- 2D Charge Densities
- Electrostatic Potential
- Nudged Elastic Band
- TS Optimization
- Steered Molecular Dynamics