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spice_2_full_o10_softcore_no_zwitterions/multiprocess.sh

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+#!/bin/bash
+mace_prepare_data  \
+  --train_file ./train.xyz   \
+  --valid_file ./val.xyz \
+        --test_file ./test.xyz  \
+        --energy_key "REF_energy" \
+        --forces_key "REF_forces" \
+        --atomic_numbers="[1, 6, 7, 8, 9, 15, 16, 17, 35, 53]"  \
+        --r_max=6.0 \
+        --h5_prefix="./processed_new/"   \
+        --compute_statistics    \
+        --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}" \
+        --num_process 26

spice_2_full_o10_softcore_no_zwitterions/processed/statistics.json

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