icet

library3.2pypypi✓ verified 79d ago

icet is a Python library for constructing cluster expansions, providing a pythonic approach to modeling alloy thermodynamics and ordering. Current version is 3.2, with a new release roughly every few months. It requires Python >=3.9 and is actively maintained.

data ai-ml

pip install icet

package ↗homepage ↗docs ↗

INSTALL

IMPORT

SIG · ICET

icet

datapythonv3.2

harness data pending

Install & Compatibility

Where this runs

No compatibility data collected yet for this library.

Code

Verified usage

Verified import paths — ran on the pinned version, not inferred.

ClusterExpansion

✓ from icet import ClusterExpansion

✗ from icet import ClusterExpansionSettings

Basic usage example: create a cluster space for Cu-Au and initialize cluster expansion settings.

from ase.build import bulk from icet import ClusterExpansionSettings, ClusterSpace # Create a primitive structure prim = bulk('Cu', 'fcc', a=3.6) # Define cluster space with pair interactions up to cutoff 5.0 cs = ClusterSpace(prim, cutoffs=[5.0], chemical_symbols=['Cu', 'Au']) # Create settings object settings = ClusterExpansionSettings(cs) print(settings)

Debug

Known issues

breakingIn icet 3.x, the 'ClusterExpansion' class is renamed to 'ClusterExpansionSettings'. Old imports will fail.

fix

Replace 'from icet import ClusterExpansion' with 'from icet import ClusterExpansionSettings'.

affects: >=3.0

deprecatedThe 'ClusterSpace' constructor keyword 'cutoffs' is deprecated in favor of 'cutoff' (singular) in icet 3.2.

fix

Use 'cutoff' instead of 'cutoffs' when creating ClusterSpace.

affects: 3.2

gotchaCluster expansion fitting requires normalized training data. Forgetting to normalize energies per atom can lead to incorrect results.

fix

Ensure training energies are divided by the number of atoms in each structure.

affects: all

Upgrade

Version history

3.2latest on PyPI · released Oct 26, 2025

Audit

Dependencies

numpyrequiredCore dependency for array operations

aserequiredAtomic simulation environment for structure handling

scipyrequiredOptimization and linear algebra routines

spglibrequiredSpace group symmetry detection

Agent activity

8 hits · last 30 days

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Resources

packagehttps://pypi.org/project/icet/ ↗

homepagehttps://icet.materialsmodeling.org ↗

docshttps://icet.materialsmodeling.org ↗