spice-electrostatics / model_fitting

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jharrymoore

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checkpoints
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logs
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mace_md_pol_test
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results
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analysis_md.ipynb

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chgnolin_md_snapshot_25_scf_steps.xyz

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chignolin.xyz

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chignolin_formatted.xyz

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chignolin_md.xyz

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chignolin_md_scf.xyz

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chignolin_md_scf_10_steps.xyz

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chignolin_md_scf_25_steps copy.xyz

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chignolin_md_scf_25_steps.xyz

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mace_pol_spice_v1.model

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mace_pol_spice_v1_stage_2_5step.model

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mace_pol_spice_v1_stage_2_5step_swa.model

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mace_pol_spice_v1_swa.model

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run_md.py

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