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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Hashes for matid-2.0.0.dev1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | bedeafe0218b7062b7870f337345d0d736dda82de0b73a743bacb9f5582e70b7 |
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MD5 | 165d6d483fb3156fe4271c045d741e41 |
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BLAKE2b-256 | e6e722f12b570ae4b98a4a9844256c6cdd95873774166070b15bee3ae615846d |
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Hashes for matid-2.0.0.dev1-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
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SHA256 | 0a0cd1e08a82ed42ea9739637ea93a1106929f6f6bfb550db982c4b4cfe67099 |
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MD5 | a439c285902b777003a8923d4f20eecb |
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BLAKE2b-256 | 1c36c4c643da4277ad524cb4d96f04ae439df792531a78182158ad4ebdce1fa5 |
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Hashes for matid-2.0.0.dev1-cp39-cp39-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | d1a645a5475807ed1279e909a6f772de764c6b10b7aa2c68366efc7268f09470 |
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MD5 | 3268753128184aef95228232aff2157a |
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BLAKE2b-256 | 167f46ef0c2d742bf88cc1ac92279302009e69462df051ebab8a263f163f7ede |
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Hashes for matid-2.0.0.dev1-cp38-cp38-win_amd64.whl
Algorithm | Hash digest | |
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SHA256 | 2925c462e5623e87041951cf77a148d01ed4829b326f19874cf2a8ea2b84dc91 |
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MD5 | 1989c3a0278297dc2562feca86159f22 |
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BLAKE2b-256 | 19c8048b9dec004f1b73bc36e785e8cb67fdbed016dab9da47754ea36799d2ae |
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Hashes for matid-2.0.0.dev1-cp38-cp38-win32.whl
Algorithm | Hash digest | |
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SHA256 | f9f32e9e444e0e1c4fd47a2aed9ecf2af24f70760000e71a388b1247ed3e6a71 |
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MD5 | 4173998a75ae64483215045532c1aeff |
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BLAKE2b-256 | 89c3fd9ff1f790e3d4d39248513af1b80b2cb903ff45c42f2331654456f91c20 |
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Hashes for matid-2.0.0.dev1-cp38-cp38-musllinux_1_1_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | f522c7b8e4888ee0c3c05b38456dbf52b74c8479597098354a612ef307993dbb |
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MD5 | db3f1512c71bd08ef7bd17f1a72b186e |
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BLAKE2b-256 | 024393e2f925043e632066052a2706da56c08a25cadc80b12227b7be2312da3d |
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Hashes for matid-2.0.0.dev1-cp38-cp38-musllinux_1_1_i686.whl
Algorithm | Hash digest | |
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SHA256 | ce56044c9bc12101c9695f5fec8fc813b1c113f7109598b28cb70b43653b458f |
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MD5 | f97984852d8213806e4b5567f4a3e5dc |
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BLAKE2b-256 | 95e2a1ef21c41577cbec9c3760cbd159d52c1d8f0ed7f1d015753e415e9e3f86 |
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Hashes for matid-2.0.0.dev1-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 56782d3b27dda2fccf65565090b6ef94581dfad60e23c0ba697fda5f5945f9bf |
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MD5 | f803e587a1e2da7a9e1661e0102ba1d8 |
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BLAKE2b-256 | 7ff515aa27ab00d126866de66dd1d774f7eaa99317cccebdb4c38fb75da7e1ad |
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Hashes for matid-2.0.0.dev1-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
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SHA256 | 6314da90f160801a80528240a76fd0f8651a352e07b8d44ab5444571f5167e50 |
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MD5 | 655497ab2d1df39a4e7d7238acbad523 |
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BLAKE2b-256 | d0fac2b68d5906bce1c7563006ce732421bc4d373802e4b0e8d3b03b3ad8f82e |
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Hashes for matid-2.0.0.dev1-cp38-cp38-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 6914045e1220775a83f2fe4e46fcf435202ba6d23e2855af82dc03018f16c699 |
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MD5 | 7c1cfc7ae477a9aef6f243a25215eca4 |
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BLAKE2b-256 | 3e67df287fb9901dcc4165d8dc636775019ddf69795fbf4a2ae1a1bb3904ad09 |
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Hashes for matid-2.0.0.dev1-cp37-cp37m-win_amd64.whl
Algorithm | Hash digest | |
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SHA256 | d699750dfe57642ec3249d983c5447a03e0230225a39c6af284c4d467e01a62d |
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MD5 | 9c3b15b429130bdfc5bab2414a5b6adb |
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BLAKE2b-256 | d443a9d2f50bd943a1520aca1dd2626025563a72a3bf669301533e466bf3283d |
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Hashes for matid-2.0.0.dev1-cp37-cp37m-win32.whl
Algorithm | Hash digest | |
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SHA256 | 8301fb089bfa515baafb69967bde0b2afc18f94c6fbacab734c9fda879f26414 |
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MD5 | 5421887b29a8831b363ad51d6f43c77b |
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BLAKE2b-256 | 57fc90b5af2d8997466834a0747436ebaf30e0bc9684307cbb42f8bc86bec445 |
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Hashes for matid-2.0.0.dev1-cp37-cp37m-musllinux_1_1_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 19f2a5cb46cf2f518ddfb2435ad2c0cfccd99ea79b2bd8cada4eab5829429658 |
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MD5 | 13a23e0a73893113f66a809113b070fa |
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BLAKE2b-256 | 19b4d6dd067660b548ce6f24e2dc8b42dbc5df33bcbd241b8ec3e733e2d13f06 |
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Hashes for matid-2.0.0.dev1-cp37-cp37m-musllinux_1_1_i686.whl
Algorithm | Hash digest | |
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SHA256 | 1538146fea5e44ffdb877fcfb484ff5fe503d8ef668837f420e3368c22965e39 |
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MD5 | d0add935872748094b2de96d6fbcc1ba |
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BLAKE2b-256 | ec5022828b7cf3e5d2a04bb36fa32c3905be259fe8c7ecfdea576b76182ae73a |
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Hashes for matid-2.0.0.dev1-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | b7f9bf561a6b29b0c342abca2dca2bf5a586d152b3b13a915190fffa3a2cccc6 |
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MD5 | 730921b1fae8b25c5995472dca6785b6 |
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BLAKE2b-256 | 6a66fed753b5547c7a2a243040a938a038b968f8b6253bf4a143f8ffc764c3cd |
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Hashes for matid-2.0.0.dev1-cp37-cp37m-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
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SHA256 | d0d610111f06e1d6585e43b0e37839c2bb20b5c0b6935a194aff27562f15dd51 |
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MD5 | 0ea6e98cdb166afb5c71edbd60fa5e4e |
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BLAKE2b-256 | f9d0a73b984730e67d62066c05d60acf96cde958392e48c67a3c9948a6f57ba7 |
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Hashes for matid-2.0.0.dev1-cp37-cp37m-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | ed2f2f6b268d84906a7c2f5f1c63a752749c46714308c4b9160df2eb85af51dc |
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MD5 | 6313af1a59866c2e64155270acf3d838 |
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BLAKE2b-256 | b428333cbf2e77cb2ae93e25aa75e4f3f040c4d195be64a4e84daac95dab5fd4 |