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  1. .gitattributes +1 -0
  2. SPICE_v2_test.xyz +3 -0
  3. maceoff_1_scf_fitting/logs/mace_pol_spice_v1_run-123.log +0 -0
  4. maceoff_1_scf_fitting/train.sh +41 -0
  5. model_fitting/checkpoints/mace_pol_spice_v1_run-123.model +3 -0
  6. model_fitting/checkpoints/mace_pol_spice_v1_run-123_epoch-388.pt +3 -0
  7. model_fitting/checkpoints/mace_pol_spice_v1_run-123_epoch-626.pt +3 -0
  8. model_fitting/checkpoints/mace_pol_spice_v1_run-123_epoch-626_swa.pt +3 -0
  9. model_fitting/checkpoints/mace_pol_spice_v1_run-123_epoch-628.pt +3 -0
  10. model_fitting/checkpoints/mace_pol_spice_v1_run-123_epoch-630.pt +3 -0
  11. model_fitting/checkpoints/mace_pol_spice_v1_run-123_epoch-636.pt +3 -0
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  28. model_fitting/checkpoints/mace_pol_spice_v1_run-123_epoch-714.pt +3 -0
  29. model_fitting/checkpoints/mace_pol_spice_v1_run-123_epoch-718.pt +3 -0
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  49. model_fitting/checkpoints/mace_pol_spice_v1_run-123_epoch-840_swa.pt +3 -0
  50. model_fitting/checkpoints/mace_pol_spice_v1_run-123_epoch-846_swa.pt +3 -0
.gitattributes CHANGED
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  SPICE_2_dipeptides_all_configs_test.xyz filter=lfs diff=lfs merge=lfs -text
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  SPICE_2_dipeptides_all_configs_train.xyz filter=lfs diff=lfs merge=lfs -text
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  maceoff_1_with_multipoles_test.xyz filter=lfs diff=lfs merge=lfs -text
 
 
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  SPICE_2_dipeptides_all_configs_test.xyz filter=lfs diff=lfs merge=lfs -text
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  SPICE_2_dipeptides_all_configs_train.xyz filter=lfs diff=lfs merge=lfs -text
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  maceoff_1_with_multipoles_test.xyz filter=lfs diff=lfs merge=lfs -text
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+ SPICE_v2_test.xyz filter=lfs diff=lfs merge=lfs -text
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+ source ~/.bashrc
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+ conda activate mace-scf
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+ which python
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+
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+ mpirun -np 16 python /home/jhm/software/mace-tools/scripts/will_train.py \
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+ --name="mace_pol_spice_v1" \
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+ --train_file="../processed_maceoff_scf_spice_1_low_force_filter/train/" \
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+ --valid_file="../processed_maceoff_scf_spice_1_low_force_filter/val" \
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+ --test_file "../processed_maceoff_scf_spice_1_low_force_filter/test" \
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+ --statistics_file="../processed_maceoff_scf_spice_1_low_force_filter/statistics.json" \
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+ --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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+ --config_type_weights='{"Default":1.0}' \
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+ --model="Polarizable" \
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+ --hidden_irreps='64x0e + 64x1o' \
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+ --loss="energy_forces_atomic_multipoles" \
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+ --distributed \
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+ --num_workers=4\
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+ --num_interactions=2 \
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+ --r_max=5.0 \
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+ --energy_weight=40\
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+ --eval_interval=2 \
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+ --batch_size=32 \
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+ --valid_batch_size=32 \
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+ --max_num_epochs=0\
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+ --error_table="DensityEnergyRMSE" \
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+ --swa\
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+ --start_swa=110\
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+ --device="cuda"\
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+ --kspace_cutoff_factor=1.0 \
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+ --field_dependence_type="biased_local_linear" \
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+ --energy_key="energy" \
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+ --forces_key="forces" \
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+ --atomic_multipoles_weight=10 \
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+ --swa_atomic_multipoles_weight=1000 \
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+ --atomic_multipoles_max_l=0 \
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+ --atomic_multipoles_smearing_width=1.5 \
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+ --keep_checkpoints \
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+ --atomic_multipoles_key="mbis_multipoles" \
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+ --default_dtype="float64" \
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+ --restart_latest \
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+ --scf_training_options='{"num_scf_steps":0, "constant_charge":True, "mixing_parameter": 1.0, "use_autograd_forces": True}'
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