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bump ruff pre-commit to 0.3.0 + auto-fixes
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DFT-ground truth convex hull energies. | ||
""" | ||
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# %% | ||
import gzip | ||
import json | ||
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"""MPtrj exploratory data analysis (EDA).""" | ||
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# %% | ||
import io | ||
import os | ||
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all 1.6M task docs. | ||
""" | ||
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# %% | ||
import os | ||
import subprocess | ||
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"""Compare CHGNet long vs short relaxations.""" | ||
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# %% | ||
import os | ||
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into single file. | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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pip install -e ./chgnet. | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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into single file. | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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"""Compare M3GNet-relaxed vs DFT-relaxed WBM lattice volumes and angles.""" | ||
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# %% | ||
import os | ||
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https://github.com/materialsvirtuallab/m3gnet. | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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"""Investigate MACE energy underpredictions.""" | ||
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# %% | ||
import os | ||
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into single file. | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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See https://github.com/materialsvirtuallab/megnet. | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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into single file. | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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"""Train and test a Voronoi RandomForestRegressor model.""" | ||
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# %% | ||
import os | ||
import sys | ||
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Voronoi tessellation structure-based features. | ||
""" | ||
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# %% | ||
import os | ||
import sys | ||
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"""Compare CHGNet long vs short relaxations.""" | ||
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# %% | ||
import numpy as np | ||
import pandas as pd | ||
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saves predictions to CSV. | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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Might point to deficiencies in the data or models architecture. | ||
""" | ||
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# %% | ||
import itertools | ||
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See fig. S1 in https://science.org/doi/10.1126/sciadv.abn4117. | ||
""" | ||
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# %% | ||
from typing import Final | ||
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See fig. S1 in https://science.org/doi/10.1126/sciadv.abn4117. | ||
""" | ||
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# %% | ||
from typing import Final | ||
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models can pinpoint DFT calculation gone wrong. | ||
""" | ||
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# %% | ||
import sys | ||
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pandas-styled HTML table and a plotly figure. | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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pandas-styled HTML table and a plotly figure. | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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"""Plot rolling MAE as a function of hull distance for all models.""" | ||
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# %% | ||
from typing import Final | ||
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batch in a single plot. | ||
""" | ||
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# %% | ||
from pymatviz.io import save_fig | ||
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model-comparison figure. | ||
""" | ||
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# %% | ||
import os | ||
import runpy | ||
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"""Plot rolling MAE as a function of hull distance for a single model.""" | ||
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# %% | ||
from pymatviz.io import save_fig | ||
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https://wandb.ai/janosh/matbench-discovery. | ||
""" | ||
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# %% | ||
import pandas as pd | ||
import wandb | ||
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https://www.nature.com/articles/s41524-023-01012-9 | ||
""" | ||
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# %% | ||
from __future__ import annotations | ||
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