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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SHA256 | d2a7585ff0a1d649ff80b6f2832ccf1ed0fe48c408b830921457f3c596d589b4 |
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MD5 | 6a0688160cd0931d51ea721db0e8276b |
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BLAKE2b-256 | dba6cee635dfa776df5285fc545d0f00f82cedafac42c3707d57f19b599cdfa9 |
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Hashes for matid-2.0.0.dev2-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
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SHA256 | 781fcd990b8696eea4c96b1337045361275e98b48727dba2f8ecd0226f1b1a72 |
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MD5 | 4b6b18daf2fba4277f515648d72469f2 |
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BLAKE2b-256 | c60f6bf735aa1f70f5d9b4045a8987686f230c527186eb9c8ceca10706411114 |
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Hashes for matid-2.0.0.dev2-cp39-cp39-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 1f8cce9fcdf0823966955d123c49b0708fa1a956ca580fd7dd848cec9aa76bca |
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MD5 | b6e3cb06a01c61f3c191b2c1f72f4053 |
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BLAKE2b-256 | 177e5ce0ecffba413311304ecf6bd88efb0cef8dda3368ff18097262223e0079 |
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Hashes for matid-2.0.0.dev2-cp38-cp38-win_amd64.whl
Algorithm | Hash digest | |
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SHA256 | da158edfbecbe0d7569a1015f642fc8156ad9fefa366386a0d0a43b8a823a110 |
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MD5 | 6b9b72abbc0a957c56b86846d8f83e2d |
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BLAKE2b-256 | dac901c117036f39c6f00f153ed5944cc27ea894cb63e271a73005af0f63ccd3 |
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Hashes for matid-2.0.0.dev2-cp38-cp38-win32.whl
Algorithm | Hash digest | |
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SHA256 | 24be21ce5d66887c9f1a775185132a97745dd9f4c88d3caae05a9346718b4d9f |
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MD5 | ad786d9cce3ddc03354fc29eb9893f40 |
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BLAKE2b-256 | 6b71debfd1ac271b71b9a81ad0a2ba980bdb1d4023fa34b4f242dcad3ad55cd1 |
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Hashes for matid-2.0.0.dev2-cp38-cp38-musllinux_1_1_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 3e7414360f16b2561f41b3f67120259a432b18c9cb191e0f64020ca8968d7e72 |
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MD5 | cdc7aa839eb2f3f22fc7a3ab223cefbf |
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BLAKE2b-256 | 2b491e8c3aae6d02d599442d7d16588c6d0ceeeea7ea91462702fc249d385acf |
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Hashes for matid-2.0.0.dev2-cp38-cp38-musllinux_1_1_i686.whl
Algorithm | Hash digest | |
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SHA256 | 4de373e8808157fc2e5248e013594abaf384b1f55747c50a11ba458b68b6bbb8 |
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MD5 | 3ad1ae54d0327f87ccee5a2f2af4a0f5 |
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BLAKE2b-256 | 9be12b4cfe3142cbdc3e17f22d62977038d59d81f96f5a5a8c5ef6325243a795 |
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Hashes for matid-2.0.0.dev2-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | e4dddec069170b226c262994357a888401467e7b33a3f86fbf0e044fdbab8dbe |
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MD5 | 497909f502b0c85148d6a0f766b809f1 |
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BLAKE2b-256 | 1075c19599cba1e06e4a432c6805b4387166c27a9697eb576fa70e7c7bb7c3e8 |
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Hashes for matid-2.0.0.dev2-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
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SHA256 | fcb929dfe7ffce2d2aad611067e8cbe56cde50b799d08c9ca9877d372ede79b0 |
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MD5 | 7191b8e6e7bc1ebdccdcd77b4fcce528 |
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BLAKE2b-256 | 4ea629f9a3d5ae6bbbc435341c7cabfe54430e76d8898a47bbf1b81e7409ddb9 |
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Hashes for matid-2.0.0.dev2-cp38-cp38-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 7fc57f1c89fe1d46f7b6a3f5c6e480c327739cf992b8bd6dc7fd8beee7822d8e |
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MD5 | 837263626c1795f9953eca27592752c7 |
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BLAKE2b-256 | 087ef0af24d4c46c96763d0360920cffcb75ed8b64c92a8c11375a3153943f38 |
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Hashes for matid-2.0.0.dev2-cp37-cp37m-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | c031e8c7e07e951731c582a5899f0fbd05914ac32faa1cd5552f29547f94d51e |
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MD5 | 6237380400e6d2afda37f5ed7eff1191 |
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BLAKE2b-256 | 50b9e34500b0b871e8518b830abb7cebd4ecf25c825a3d24a190f239d9effc35 |
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Hashes for matid-2.0.0.dev2-cp37-cp37m-win32.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | eb8d87c17b6f51b17560c1716b7d22221ee232a04af12e5143ad42f19ec19733 |
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MD5 | 159c7d32346b40208dc74328c1ff428a |
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BLAKE2b-256 | a98a4067ac8ca1d98dca82a65c6d10e44de986f9a33a62424a398cf14a0715ed |
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Hashes for matid-2.0.0.dev2-cp37-cp37m-musllinux_1_1_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 616d94e4f21ca8c2941ee801708d6a1ba2ad684141ab2e8f7befe731ad1d6577 |
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MD5 | 126357e99cd8d5453b31668ea2467830 |
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BLAKE2b-256 | de3103ed60d54ac54e9b22ca607f410eb675b748374cccdde71558ac651295e6 |
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Hashes for matid-2.0.0.dev2-cp37-cp37m-musllinux_1_1_i686.whl
Algorithm | Hash digest | |
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SHA256 | b2138b3d5aa213fb4f330de76d4e1e5c6a2991989131956a65d1572392c9c68a |
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MD5 | 516d28c3cb17f586bc85309e609e1665 |
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BLAKE2b-256 | 7906e106f662bd48d5931740ff2a1f80373d8e141dd6f280d913f4500e0fa61c |
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Hashes for matid-2.0.0.dev2-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 91f037c0adb52fe468ce34341ca89125f9420df40e6ca7f1f5e917b5106c81fd |
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MD5 | 2d4a78e001e71a5f5ccf62f706f23afb |
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BLAKE2b-256 | f7d55fd41295b9de0e799dfbeb4efdaa214a2ba60802ea040b2b17afcd95979e |
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Hashes for matid-2.0.0.dev2-cp37-cp37m-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | e212a5ae081f32c0156e0e2438f346567704f8fe9a07120c005c96ab61a418d2 |
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MD5 | 63009ae0d2baccaa5266b89823a40d2c |
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BLAKE2b-256 | 87f36c76c67138bce73307ad4dc7a5e147cc4055de11e1c1384bc27c6d7cc2c5 |
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Hashes for matid-2.0.0.dev2-cp37-cp37m-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | ce80f3d3c540cfa92031242ac8d5583db2b73e133ec864b0ed7ffdfce2c56c1b |
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MD5 | b6fc83992d118a008b58080cfcdcfc44 |
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BLAKE2b-256 | c282de7b8057cea869a3e28ab97be44ac500120c0d531afc9951432cde46b4b7 |