Examples¶

This section contains practical examples demonstrating how to use MACE Inference for various computational tasks.

Example Files¶

All examples are available in the examples/ directory of the repository.

Example	Description
Basic Usage	Single-point, optimization, basic workflow
Molecular Dynamics	NVT and NPT simulations
Phonon Calculation	Phonon DOS and thermal properties
Adsorption Study	Gas adsorption in frameworks
High Throughput	Screening multiple structures
D3 Correction	Using DFT-D3 dispersion
Batch Processing	Processing multiple files

Running Examples¶

Option 1: Using Installed Package¶

If you installed via PyPI:

# Install the package
pip install mace-inference

# Download examples
git clone https://github.com/lichman0405/mace-inference.git
cd mace-inference

# Run an example
python examples/01_basic_usage.py

Option 2: From Source¶

If you want to modify and develop:

# Clone the repository
git clone https://github.com/lichman0405/mace-inference.git
cd mace-inference

# Install in development mode
pip install -e .

# Run an example
python examples/01_basic_usage.py

Structure Files¶

Examples use CIF structure files from examples/structures/:

cu_fcc.cif - FCC Copper
cu_paddlewheel.cif - Cu paddlewheel cluster (MOF building block)
si_diamond.cif - Diamond cubic Silicon

Output¶

Examples that generate output save files to examples/output/.

Quick Start Example¶

Here's a minimal working example:

from mace_inference import MACEInference
from ase.io import read

# Initialize
calc = MACEInference(model="medium", device="auto")

# Load structure
atoms = read("structure.cif")

# Calculate
result = calc.single_point(atoms)
print(f"Energy: {result['energy']:.4f} eV")

# Optimize
opt = calc.optimize(atoms, fmax=0.01)
print(f"Optimized energy: {opt['energy']:.4f} eV")