Update README.md
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README.md
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@@ -159,7 +159,7 @@ The final artifact passed streaming standard-JSON parsing, non-finite-value chec
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The artifact is standard JSON, not JSON Lines. It uses an identity-grouped envelope rather than storing one independent object per line:
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| `cds_correction` | number | Hartree | Always `0.0`; CDS is the cavitation–dispersion–solvent-structure correction. |
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| `perform_opt` | boolean | — | Always `false`; no DFT geometry optimization was performed. |
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| `thermo` | boolean | — | Always `false`; no Hessian/frequency thermochemistry was requested. |
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| `protocol_id` | string | — | Foreign key into `metadata.calculation_protocols`; here `
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| `time` | number, optional | seconds | Reported total calculation timing diagnostic. |
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| `pyscf_time` | number, optional | seconds | Reported PySCF-stage timing diagnostic. |
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| `memory_usage_mb` | number, optional | MB | Reported memory-use diagnostic. |
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@@ -307,7 +307,7 @@ import ijson
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path = hf_hub_download(
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repo_id="chembricks/WB96MV-ORGANIC",
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filename="
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repo_type="dataset",
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)
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| File | Size | SHA-256 |
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| `wb97m_v_organic_public_2026-08-16.json` | 3,266,960,267 bytes | `e1abc9a68ca2a782d9bf0c9605325a9be67607c68e394f7b365df529599cffeb` |
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The artifact is standard JSON, not JSON Lines. It uses an identity-grouped envelope rather than storing one independent object per line:
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| `cds_correction` | number | Hartree | Always `0.0`; CDS is the cavitation–dispersion–solvent-structure correction. |
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| `perform_opt` | boolean | — | Always `false`; no DFT geometry optimization was performed. |
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| `thermo` | boolean | — | Always `false`; no Hessian/frequency thermochemistry was requested. |
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| `protocol_id` | string | — | Foreign key into `metadata.calculation_protocols`; here `dev_crux_0153337`. |
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| `time` | number, optional | seconds | Reported total calculation timing diagnostic. |
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| `pyscf_time` | number, optional | seconds | Reported PySCF-stage timing diagnostic. |
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| `memory_usage_mb` | number, optional | MB | Reported memory-use diagnostic. |
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path = hf_hub_download(
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repo_id="chembricks/WB96MV-ORGANIC",
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filename="wb97m_v_organic_public_2026-08-16.json",
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repo_type="dataset",
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)
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