Page Index - Trebonius91/utils4VASP GitHub Wiki

83 page(s) in this GitHub Wiki:

• Home
• Welcome to the utils4VASP wiki!
• A: Overview of VASP Calculation Types
• B: Included Scripts and Programs
• Setup
• Evaluation
• ML-FF
• Ab Initio Molecular Dynamics
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• analyze_poscar.py
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• analyze_slab
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• Bader Charges
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• Band Structure
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• build_adsorb.py
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• build_alloy.py
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• Charge Density Difference Plots
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• Core Level (Shifts)
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• cut_unitcell
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• Density of States
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• Description of Input Files
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• Electrostatic Potential
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• eval_bader
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• eval_stm
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• External Electric Fields
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• gen_incar.py
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• Geometry Optimization
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• Gibbs Free Energies
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• Implicit Solvation
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• Machine‐Learning Force Fields
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• manage_cls
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• manage_mlff_md.py
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• manage_neb.py
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• mlff_select
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• mlp_quality
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• modify_poscar.py
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• modify_xdatcar
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• Normal Modes and IR Spectrum
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• Nudged Elastic Band
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• partial_dos
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• Simulation of STM Pictures
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• Singe Point Energy
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• split_freq
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• Steered Molecular Dynamics
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• TS Optimization
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• Two‐Dimensional Charge Densities
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• vasp2trainset
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