Page Index - Trebonius91/utils4VASP GitHub Wiki

36 page(s) in this GitHub Wiki:

• Home
• Welcome to the utils4VASP wiki!
• Ab Initio Molecular Dynamics
• analyze_slab
• Bader Charges
• Band Structure
• build_adsorbates.py
• build_alloy.py
• Charge Density Difference Plots
• Core Level (Shifts)
• cut_unitcell
• Density of States
• Description of Input Files
• Electrostatic Potential
• eval_bader
• eval_stm
• External Electric Fields
• Geometry Optimization
• Gibbs Free Energies
• Implicit Solvation
• Machine‐Learning Force Fields
• manage_cls
• manage_mlff_md.py
• manage_neb.py
• mlff_select
• modify_poscar.py
• modify_xdatcar
• Normal Modes and IR Spectrum
• Nudged Elastic Band
• partial_dos
• Simulation of STM Pictures
• Singe Point Energy
• split_freq
• Steered Molecular Dynamics
• TS Optimization
• Two‐Dimensional Charge Densities