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jharrymoore
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spice-electrostatics

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spice-electrostatics / model_fitting_no_mixing

4.75 GB

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checkpoints
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logs
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results
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analysis_md.ipynb

207 kB

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chgnolin_md_snapshot_25_scf_steps.xyz

24.1 kB

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chignolin.xyz

728 kB

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chignolin_formatted.xyz

7.58 kB

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chignolin_md_scf_25_steps_no_mixing_stage_2_fit.xyz

698 kB

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mace_pol_spice_v1.model

14.4 MB
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mace_pol_spice_v1_swa.model

14.4 MB
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run_md.py

826 Bytes

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train.sh

1.68 kB

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