Package to compute property tests over data present on Materials Project.

KIM models and arbitrarty ASE Calculators are supported.

Currently, only tests to compute elastic constants/bulk modulus (with equilibrium crystal structure) are implemented.

Functionality exists to compute elastic constants (and equilibrium crystal structures) for all structures on MP with reference elastic properties.

This data has been downloaded and preprocessed to speed up testing process.

Installation:

pip install git+https://github.com/EFuem/mp_tests.git

NOTE: If KIM models are to be used, the kimpy package and the KIM-API must also be installed.

Example Usage:

from mp_tests import Elasticity

test = Elasticity(
    "SW_StillingerWeber_1985_Si__MO_405512056662_006",
    )

# computes elastic constants for first MP structure without relaxation (not recommended)
test.mp_tests()

# computes elastic constanst for first 10 MP structures with relaxtion prior
test.mp_tests(job_n=0, n_calcs=10, optimize=True)

# performs relaxation only for second batch of 100 MP structures (100-199)
test.mp_tests(job_n=1, n_calcs=100, optimize=True, only_optimize=True)

Note: It's often the case for MLIPs that convergence criteria and optimization strategies adopted from the original KIM tests may be too tight/inappropriate. Work is still needed here.