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Makefile
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Makefile
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get_gemnet_tables:
python scripts/summary_table.py \
--experiments high_density/GaSe_500 \
high_density/InSe_500 \
high_density/MoS2_500 \
high_density/WSe2_500 \
--trials gemnet-full \
--targets homo lumo formation_energy_per_site \
--separate-by trial
python scripts/summary_table.py \
--experiments high_density/BP_spin_500 \
high_density/hBN_spin_500 \
--trials gemnet-full \
--targets formation_energy_per_site \
band_gap_majority \
band_gap_minority \
homo_majority \
homo_minority \
lumo_majority \
lumo_minority \
total_mag \
--separate-by trial
get_gemnet_tables_combined:
python scripts/summary_table.py \
--experiments \
high_density/combined \
high_density/combined-2 \
--trials gemnet-full \
--targets homo_majority lumo_majority formation_energy_per_site \
--separate-by trial
get_gemnet_plots_combined:
python scripts/plot.py \
--experiments high_density/combined high_density/combined-2 --trials gemnet-full
get_megnet_upsampling_plots:
python scripts/plot.py --experiments combined_mixed_upsampling_minority_test \
--trials megnet_pytorch-sparse-z-were \
--strategy train_test
get_gemnet_plots:
python scripts/plot.py \
--experiments high_density/BP_spin_500 high_density/GaSe_500 high_density/hBN_spin_500 high_density/InSe_500 high_density/MoS2_500 high_density/WSe2_500 --trials gemnet-full