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Quick Start

This guide covers a minimal setup. For a full tutorial and troubleshooting, see docs/GETTING_STARTED.md.

Install

# From the repository root
cd /path/to/InterfaceML

pip install -r requirements.txt

# Optional: install the package in editable mode
pip install -e .

Verify

# Test Python import
python -c "from interfaceml.core import io, layering; print('InterfaceML import: OK')"

# Check CLI help
python build_heterojunctions/interface_builder.py --help

Run a Workflow

CLI (adsorbate example)

python build_heterojunctions/interface_builder.py \
    --adsorbate_mode \
    --base structures/perovskites/fapbi3-1.cif \
    --adsorbate structures/etl/C60-Ih.cif \
    --termination FAI \
    --distance 2.5 \
    --output my_interface.vasp

python build_heterojunctions/fix_interface_layers.py \
    --by_z_layers \
    --input my_interface.vasp \
    --n_fix_layers 3 \
    --output my_interface_fixed.vasp

Web Interface

python -m interfaceml.web.app

Then open:

  • Docs homepage: http://localhost:5000/
  • Web app UI: http://localhost:5000/app

Python API

from interfaceml.core import io, layering

structure = io.load_structure("my_structure.vasp")
layers, _ = layering.split_layers_by_z(structure)
fixed = [i for layer in layers[:3] for i in layer]
fixed = layering.include_whole_molecules(structure, fixed)

selective = [
    (False, False, False) if i in fixed else (True, True, True)
    for i in range(len(structure))
]
io.write_poscar(structure, "output.vasp", selective_dynamics=selective)

Next Steps

  • docs/GETTING_STARTED.md for the full tutorial and troubleshooting
  • build_heterojunctions/README.md for CLI reference
  • docs/MATHEMATICAL_OVERVIEW.md for algorithm details
  • README.md for the project overview