MatID is a Python package for identifying and analyzing atomistic systems based on their structure.
Documentation
For more details and tutorials, visit the documentation at: https://fairmat-nfdi.github.io/matid/
You can find even more details in the following open-access articles:
- Automated identification of bulk structures, two-dimensional materials, and interfaces using symmetry-based clustering
- Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials
Example: Surface detection and analysis
import ase.io
from ase.visualize import view
from matid.clustering import SBC
from matid.symmetry import SymmetryAnalyzer
# Load structure from a file
system = ase.io.read('data/system.xyz')
# Find interesting substructures using Symmetry-based Clustering (SBC)
sbc = SBC()
clusters = sbc.get_clusters(system)
# Analyze each found cluster printing out the indices of the atoms belonging to
# this cluster and visualizing the conventional cell from which the cluster was
# built from.
for cluster in clusters:
# Get the indices of the atoms belonging to this cluster
indices = cluster.indices
print(indices)
# Get the dimensionality of the cluster
dimensionality = cluster.get_dimensionality()
print(dimensionality)
# Get the cell from which the cluster is constructed from. The periodicity
# of this cell indicates in which directions the unit cell has been found to
# be repeated in (at least once, possibly infinitely).
cell = cluster.get_cell()
n_repeated_directions = sum(cell.get_pbc())
print(n_repeated_directions)
# Analyze some symmetry properties of the underlying cell to better identify
# the material from which the cluster has been constructed from.
analyzer = SymmetryAnalyzer(cell, symmetry_tol=0.5)
conv_sys = analyzer.get_conventional_system()
view(conv_sys)
Installation
pip
pip install matid
From source
git clone https://github.com/fairmat-nfdi/matid.git
cd matid
pip install .
1 maintainer
Metadata
1 maintainer
Release files for matid 2.3.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| matid-2.3.0.tar.gz | 152.5 kB | Without provenance | Details for matid-2.3.0.tar.gz |
Built distributions (wheels)
Total release size: 71.9 MB
Release files / matid-2.3.0.tar.gz
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| Tags | Source |
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Release files / matid-2.3.0-cp315-cp315t-win_amd64.whl
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Release files / matid-2.3.0-cp314-cp314-win32.whl
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Release files / matid-2.3.0-cp314-cp314-musllinux_1_2_x86_64.whl
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Release files / matid-2.3.0-cp314-cp314-macosx_11_0_arm64.whl
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Release files / matid-2.3.0-cp313-cp313-musllinux_1_2_x86_64.whl
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Release files / matid-2.3.0-cp313-cp313-macosx_10_13_x86_64.whl
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Release files / matid-2.3.0-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
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Release files / matid-2.3.0-cp312-cp312-macosx_11_0_arm64.whl
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Release files / matid-2.3.0-cp312-cp312-macosx_10_13_x86_64.whl
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Release files / matid-2.3.0-cp311-cp311-win_amd64.whl
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Release files / matid-2.3.0-cp311-cp311-win32.whl
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Release files / matid-2.3.0-cp311-cp311-musllinux_1_2_x86_64.whl
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Release files / matid-2.3.0-cp311-cp311-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
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Release files / matid-2.3.0-cp311-cp311-macosx_11_0_arm64.whl
| Download URL | matid-2.3.0-cp311-cp311-macosx_11_0_arm64.whl |
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| Size | 302.9 kB |
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Release files / matid-2.3.0-cp311-cp311-macosx_10_9_x86_64.whl
| Download URL | matid-2.3.0-cp311-cp311-macosx_10_9_x86_64.whl |
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Release files / matid-2.3.0-cp310-cp310-win_amd64.whl
| Download URL | matid-2.3.0-cp310-cp310-win_amd64.whl |
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| Size | 476.7 kB |
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Release files / matid-2.3.0-cp310-cp310-win32.whl
| Download URL | matid-2.3.0-cp310-cp310-win32.whl |
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| Size | 459.5 kB |
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Release files / matid-2.3.0-cp310-cp310-musllinux_1_2_x86_64.whl
| Download URL | matid-2.3.0-cp310-cp310-musllinux_1_2_x86_64.whl |
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Release files / matid-2.3.0-cp310-cp310-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
| Download URL | matid-2.3.0-cp310-cp310-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl |
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| Size | 3.1 MB |
| Tags | CPython 3.10 Linux glibc 2.24+ x86-64 Linux glibc 2.28+ x86-64 |
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Release files / matid-2.3.0-cp310-cp310-macosx_11_0_arm64.whl
| Download URL | matid-2.3.0-cp310-cp310-macosx_11_0_arm64.whl |
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No |
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Release files / matid-2.3.0-cp310-cp310-macosx_10_9_x86_64.whl
| Download URL | matid-2.3.0-cp310-cp310-macosx_10_9_x86_64.whl |
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| Size | 306.4 kB |
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No |
| Uploaded via |
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Security for matid 2.3.0
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