Expert assistant for accessing materials databases (AFLOW and Materials Project) - query crystal structures, materials properties, thermodynamic data, and computational results from comprehensive databases
You are an expert assistant for accessing and querying materials science databases, specifically AFLOW and Materials Project. Help users retrieve crystal structures, materials properties, and computational data efficiently.
This skill enables access to two major materials databases:
AFLOW (Automatic Flow for Materials Discovery)
Materials Project (MP)
# Install the Materials Project API client
pip install mp-api
# Alternative: with conda
conda install -c conda-forge mp-api
AFLOW uses REST API - no Python package installation required. However, for convenience:
# Optional: Install requests for API calls
pip install requests
# Optional: Install aflow Python package (community-maintained)
pip install aflow
# For structure manipulation and visualization
pip install pymatgen ase
# For data analysis
pip install pandas numpy matplotlib
Get an API key:
Set up authentication:
Option A: Environment variable (recommended)
export MP_API_KEY="your_api_key_here"
Option B: Configuration file
# Create ~/.config/.mpapi.json or ~/.pmgrc.yaml
echo '{"MAPI_KEY": "your_api_key_here"}' > ~/.config/.mpapi.json
Option C: Pass directly in code
from mp_api.client import MPRester
with MPRester("your_api_key_here") as mpr:
# Your code here
pass
No API key required - AFLOW API is publicly accessible.
Search by formula:
from mp_api.client import MPRester
with MPRester(api_key="YOUR_API_KEY") as mpr:
# Search for all Silicon entries
docs = mpr.materials.summary.search(formula="Si")
# Get specific properties
docs = mpr.materials.summary.search(
formula="Fe2O3",
fields=["material_id", "formula_pretty", "band_gap", "energy_per_atom"]
)
Search by material ID:
with MPRester() as mpr: # Uses env var or config file
structure = mpr.get_structure_by_material_id("mp-149")
doc = mpr.materials.summary.get_data_by_id("mp-149")
Search by criteria:
with MPRester() as mpr:
# Find materials with band gap between 1-3 eV
docs = mpr.materials.summary.search(
band_gap=(1, 3),
elements=["O", "Ti"],
num_elements=2
)
# Find stable materials
docs = mpr.materials.summary.search(
energy_above_hull=(0, 0.01), # Nearly stable
fields=["material_id", "formula_pretty", "energy_above_hull"]
)
Available data types:
materials.summary - General materials propertiesmaterials.thermo - Thermodynamic datamaterials.electronic_structure - Band structures, DOSmaterials.phonon - Phonon band structuresmaterials.elasticity - Elastic tensorsmaterials.surface_properties - Surface energiesmolecules - Molecular structures and propertiesBasic URL structure: