Quick Start

This page shows the most common workflows in a few commands.

1. Convert a structure file

vasp2xyz POSCAR          # VASP → XYZ
vasp2cif POSCAR          # VASP → CIF
xyz2vasp structure.xyz   # XYZ → VASP

2. Compute atomic descriptors

# G2 radial descriptor (default)
generate_descriptors trajectory.xyz

# G2 + G4 angular descriptor, 60 eta functions
generate_descriptors trajectory.xyz --descriptor ACSF_G2G4 --n-eta 60

# Multiple descriptor types at once
generate_descriptors trajectory.xyz --descriptor ACSF_G2 ACSF_G2G4G5 SOAP MBSF

3. Generate force descriptors

# Default: Split2b3b_ss fingerprint
generate_force_descriptors trajectory.xyz

# Behler-Parrinello 2-body with custom cutoff
generate_force_descriptors trajectory.xyz --fp-type BP2b --rc 8.0 --n2b 30

4. Radial Distribution Function

rdf trajectory.xyz
rdf traj1.xyz traj2.xyz   # Compare two trajectories

5. Build a multilayer structure

build_multilayers POSCAR_A POSCAR_B
build_multilayers POSCAR_A POSCAR_B POSCAR_C   # Trilayer

6. Generate surface slabs

surfaces POSCAR   # Generates (100), (010), (001), (110), (101), (011), (111)

7. Dimensionality reduction

pca                # Principal Component Analysis
lpp                # Locality Preserving Projection
dim_reduction      # Full pipeline (PCA + LPP + TsLPP)