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reandme and tutorial
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killiansheriff committed Mar 11, 2024
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17 changes: 6 additions & 11 deletions examples/fcc_ternary_system.ipynb
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"source": [
"# ChemicalMotifIdentifier\n",
"\n",
"**To reviewers:** As we are keeping these codes private untill acceptance of the work, the PyPi installation of the package will not work. Please follow the instructions below to install all packages and dependencies.\n"
"**To reviewers:** As we are keeping these codes private untill acceptance of the work, the PyPi installation of the package will not work. Please follow the instructions below to install all packages and dependencies.\n",
"\n",
"This is a quick tutorial on:\n",
"1. Analytically obtaining a pattern inventory for a ternary system (CrCoNi) in the fcc crystal structure. \n",
"1. Obtaining the pattern inventory with ML and creating a physically constrained embedding space from which we can compute dissimilarities between motifs. \n",
"1. Computing dissimilarity between motifs in atomistic data."
]
},
{
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"! pip install rich"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"This is a quick tutorial on:\n",
"1. Analytically obtaining a pattern inventory for a ternary system (CrCoNi) in the fcc crystal structure. \n",
"1. Obtaining the pattern inventory with ML and creating a physically constrained embedding space from which we can compute dissimilarities between motifs. \n",
"1. Computing dissimilarity between motifs in atomistic data."
]
},
{
"cell_type": "code",
"execution_count": 4,
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