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jharrymoore
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spice-electrostatics

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spice-electrostatics

19.7 GB

1 contributor

History: 4 commits

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aff73bc verified about 1 year ago

maceoff_1_scf_fitting
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maceoff_spice_v2_dft_charges
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model_fitting
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model_fitting_debug
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model_fitting_no_mixing
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processed_maceoff_scf_spice_1_low_force_filter
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processed_maceoff_scf_spice_2
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.gitattributes

2.7 kB

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SPICE_2_dipeptides_all_configs_test.xyz

58.1 MB
xet

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SPICE_2_dipeptides_all_configs_train.xyz

233 MB
xet

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SPICE_v2_test.xyz

2.5 GB
xet

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analysis.ipynb

35.6 kB

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analysis_spice2.ipynb

26.3 kB

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bad_configs.xyz

142 kB

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bad_configs_peptides.xyz

726 kB

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mace_dataset_prep.sh

747 Bytes

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maceoff_1_with_multipoles_test.xyz

304 MB
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maceoff_v1_spice_force_filter_prep.sh

805 Bytes

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