MatID is a Python package for identifying and analyzing atomistic systems based on their structure.
Project description
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://nomad-coe.github.io/matid/
You can find even more details in the following articles:
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/nomad-coe/matid.git
cd matid
pip install .
Project details
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matid-2.0.1.tar.gz
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SHA256 | 98a40c8dddbe6840c349feb70cd428219350ab7dbcd51fd6b9e69518763619a5 |
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MD5 | d964e1decf79d8004c1890267421ab72 |
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BLAKE2b-256 | 84b0260a31ad400cb85c11eb598192fe80e9f53e4def213595a778885eda4aeb |
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Hashes for matid-2.0.1-cp39-cp39-musllinux_1_2_i686.whl
Algorithm | Hash digest | |
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SHA256 | 8c507d2719eda21a102b3109cba191d04853c4e554096da685ae23917acbe2be |
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MD5 | 07bffa895ef9e6f3fda5f926b05f7713 |
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BLAKE2b-256 | 465ddca9d4b7104726de735f60c90d34d2bda2b206dc157adb616c82dbb5a960 |
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Hashes for matid-2.0.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 21e5ff898c18c15c67ce14e7274af1535d61187b09a9538cc5c58ec83d30d468 |
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MD5 | 6cd7143bac897433c931899e806a4485 |
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BLAKE2b-256 | fbd552165950c20f86f80e557f3d64f0c23c237831ab3cc84ad4d0471e0887fe |
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Hashes for matid-2.0.1-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
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SHA256 | fb3bd71a6e2e6a424d7a37380b1c341044d31e6c4d92bf9bc161de9541b3db11 |
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MD5 | 5b228f7c64fa37dcea3f95b5852b4297 |
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BLAKE2b-256 | 432eb0cc1d9de4b838ab516a63003bf97e5847922cb537d490c2b5b0505b66ea |
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Hashes for matid-2.0.1-cp39-cp39-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
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SHA256 | 57e844bd477522c7612e6f9c9fd3f5f48af8d8c5f0db34a139e8066ac58a6435 |
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MD5 | 211df629325212f10ab4a541b3b147eb |
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BLAKE2b-256 | bca08bad82471c1a00c6cd05eb00d07e6b37a253852732766d0b275bb2fba800 |
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Hashes for matid-2.0.1-cp39-cp39-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 1b537e18dba17b268fc593b674e1ea31c3d40bf6e26cc904cf8552a1215a1103 |
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MD5 | 6f13d558daba9270fe5481f96d853ec0 |
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BLAKE2b-256 | 0d74802652a66e91b7a22eeaee762f53b057d7051fef73265d03b825e00b9e5e |
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Hashes for matid-2.0.1-cp38-cp38-win_amd64.whl
Algorithm | Hash digest | |
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SHA256 | bcdff280d5f121b2be4edf9fa24c11cb982ab5f6aac2e257da278ce1a47a2416 |
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MD5 | 8fb1c96a5c13887b92763f06e261653e |
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BLAKE2b-256 | c447d1b0066fed35e014b97dad4b81989158ce194fb70bc223aee971907bb511 |
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Hashes for matid-2.0.1-cp38-cp38-musllinux_1_2_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | e69d1a5f63a1adfb0cb996e858270a79641cb02386defeb1a1d046171df2122b |
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MD5 | df0d60bda3ce78c56a1bc1864195cdee |
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BLAKE2b-256 | dadd648dc82593f8ec08bb8d8b5067ec4206e2d47e79ddee4dd9e9d31e3137ed |
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Hashes for matid-2.0.1-cp38-cp38-musllinux_1_2_i686.whl
Algorithm | Hash digest | |
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SHA256 | 7c3f36c8e6039105dd9d6122be18460c10158a947dd2170477f599973d353441 |
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MD5 | 14dc1ab4dc95a1352c1077c705d870d2 |
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BLAKE2b-256 | c7601dad30e66aa04316a90eb04013fb529199f3c7cb2115507f044bd0c011d6 |
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Hashes for matid-2.0.1-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | e49a70f00efd0884cfebdfedd3c65dfe945fe1fe5a2016b15467c2f0208f1e36 |
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MD5 | 547bc4fdd2fd6283728f752364ab88f4 |
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BLAKE2b-256 | fcd29223fd0cdff5b407598e6b02c32f2ca1d1913e2d649ba31cc2b0d7ef0ebf |
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Hashes for matid-2.0.1-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 282df760c7738c17deb199a7a7b1eb19124c695334aedf604ef31e07d50fb6e7 |
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MD5 | fa4b64d59a38b2c0213a7470c34467d7 |
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BLAKE2b-256 | 031524768a5ff771a722016fd02e66037b5645fa7479820b18722b28df684824 |
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Hashes for matid-2.0.1-cp38-cp38-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 4f050a529dcf0c6838f9f160f9c88510c863549d0237eb92743ae2ce332b0902 |
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MD5 | 49e002c8cfb5ff77b2dba312a28a336c |
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BLAKE2b-256 | 3a353d777130a3dc5c47d4c5f09ed0000acafcbfd0386373fe70e2c56640e232 |
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Hashes for matid-2.0.1-cp38-cp38-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 0bf14ed5a3a8888bfbc78cbd7df25b33969b2fdd5006fbd2bbfa0c87ad36508c |
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MD5 | afcd48a1ddeb3f3fb309a7a72356217a |
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BLAKE2b-256 | 14996e42438c26cd645945dc0be90f2d3682847eb5ec57e4c4f1eaf982b50f04 |