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Datasets:
jharrymoore
/
spice-electrostatics
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xet
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spice-electrostatics
/
model_fitting_no_mixing
4.75 GB
1 contributor
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2 commits
jharrymoore
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ccba90f
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checkpoints
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logs
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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_scf_25_steps_no_mixing_stage_2_fit.xyz
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mace_pol_spice_v1.model
14.4 MB
xet
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mace_pol_spice_v1_swa.model
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run_md.py
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train.sh
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