Open Molecules 2025 quantum-chemistry data covering organic/inorganic molecules, transition-metal complexes and electrolytes, labeled with total energies and atomic forces.
Open Molecules 2025 quantum-chemistry data covering organic/inorganic molecules, transition-metal complexes and electrolytes, labeled with total energies and atomic forces.
Negotiated pricing · Preview first, then confirm version and scope
Start with the data unit, selection criteria and available samples to assess project fit.
Official OMol25 covers organic/inorganic molecules, transition metals and electrolytes in ASE DB-compatible LMDB. References describe energy in eV, forces in eV/Å and charge/spin in atoms.info. No original molecular record has been verified; the kit contains specification references.
Confirm molecular systems, task and subset; ASE DB-compatible LMDB format; file access is subject to official conditions
Field references and README; no original data records. Confirm the full delivery version before ordering.
Inspect field and specification references, then confirm original samples and the required version with sales.
Official OMol25 covers organic/inorganic molecules, transition metals and electrolytes in ASE DB-compatible LMDB. References describe energy in eV, forces in eV/Å and charge/spin in atoms.info. No original molecular record has been verified; the kit contains specification references.
Field references and README; no original data records
ZIP · 2.3 KB · Includes Chinese and English README
Verified and requested fields are identified in the kit; exact structure depends on the confirmed delivery version.
| Field / content | Type | Description |
|---|---|---|
| 原子结构 | ASE Atoms | 官方 ASE 结构对象，具体记录属性按文件确认。 |
| 总能量 | float · eV | 官方标签，单位 eV。 |
| 原子力 | array · eV/Å | 官方标签，单位 eV/Å。 |
| 总电荷 | atoms.info | 官方文档说明保存于 atoms.info; 精确键名按文件确认。 |
| 自旋多重度 | atoms.info | 官方文档说明保存于 atoms.info; 精确键名按文件确认。 |
5 fields shown; all 5 references are in schema-reference.json. Refer to the README for native fields versus preview projections.
Evaluate task relevance and confirm samples and usage rights before delivery.
Verify molecular systems, structure representations and subset versions for required labels.
Confirm energy/force units in actual samples, distinguishing structural attributes from labels.
Select systems for materials/electrolyte tasks after official-file access and sample verification.
Pricing is negotiated around your confirmed delivery scope.
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Review samples, quality, delivery contents and negotiated price.
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Field references and README; no original data records. The public kit is for preview evaluation. Full data requires a confirmed version and delivery list.
Catalog scale comes from registered sources or official specifications. Public kits contain limited excerpts or references. Verify actual deliverable scale for your selected scope.
Confirm the selected version’s license, provenance and permitted uses. Catalog listing and preview access do not grant training, commercial-use or redistribution rights to the full data.
Check the actual samples before selecting a batch. These are suggested acceptance criteria, not quality guarantees for the full corpus.
Ask for verifiable examples or counting rules for your selected version and use.
Ask for verifiable examples or counting rules for your selected version and use.
Ask for verifiable examples or counting rules for your selected version and use.
Start with samples and fields, then share your topic, format and intended use. Confirm available versions, delivery contents and negotiated pricing with sales.
Contact sales · Negotiated pricingThis kit contains field and documentation references only, without original data records. Contact sales to confirm actual samples, version and availability.
omol25-reference-kit-v5.zip
SHA-256: 0a1ec1df5bd95c89a9c21d83290966c96a3fdc641c7d49a427cec4f2fe1283d4官方 OMol25 数据许可为 CC BY 4.0；模型权重适用独立 FAIR Chemistry 许可。交付子集及额外处理范围需另行确认。
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