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#!/bin/bash
python ~/software/mace-tools/scripts/preprocess_data.py\
--train_file="/home/jhm/maceoff_scf_fitting/spice_v2_15_eV-A_force_filter.xyz" \
--valid_fraction=0.05 \
--test_file="SPICE_v2_test.xyz" \
--atomic_numbers="[1, 6, 7, 8, 9, 15, 16, 17, 35, 53]" \
--atomic_multipoles_key="mbis_multipoles" \
--r_max=6.0 \
--h5_prefix="processed_maceoff_scf_spice_2/" \
--compute_statistics \
--num_process 32 \
--E0s="{35: -70045.28385080204, 6: -1030.5671648271828, 17: -12522.649269035726, 9: -2715.318528602957, 1: -13.571964772646918, 53: -8102.524593409054, 7: -1486.3750255780376, 8: -2043.933693071156, 15: -9287.407133426237, 16: -10834.4844708122}" \
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