Capability details
What this helps you do
Parse and validate molecular data, convert units and query chemical constants through reusable quantum-chemistry data structures.
Catalog editorial description
View description sources
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Research classification
Chemical sciences
View discipline evidence
editor · 2026-09-18 — 量子化学分子表示、数据模型及单位转换，归化学科学。
Who it is for
An intended audience has not been supplied. Check the original documentation for suitability and prerequisites.
How to use it
Follow upstream guidance and source conditions.
AIPOCH has not verified execution.
Read usage documentationInputs
- 分子文本或QCSchema、元素/同位素别名、物理量和单位。
Outputs
- 分子模型、转换结果、常数/原子质量等查询结果。
Resource type
Tool
Access conditions
- 固定LICENSE为BSD 3-Clause；README单列NIST及论文来源数据，核心许可不自动覆盖外部数据再分发。
- 数据涉及NIST与独立论文来源，未逐项核对数据版本或外部许可；不提案独立数据集。部分半径不存在，不能把缺值当零；不是电子结构求解器。
- Community indexing of this software or analysis workflow only. External models, datasets, services and third-party components have separate terms. Installation, scientific accuracy and suitability were not validated.
View usage information sources
Inputs
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Outputs
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Access conditions
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Documentation
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Sources & versions
- Reference role
- implementation
- Last successful public check
- 2026-09-22T08:38:13.268Z
- Latest public check attempt
- 2026-09-22T08:38:13.268Z · ok
- GitHub metrics
- Stars 201 · checked · latest attempt 2026-09-22T08:38:13.268Z (ok)
Forks 79 · checked · latest attempt 2026-09-22T08:38:13.268Z (ok) - Latest default-branch commit
- Unknown
- Source activity check
- missing · last successful check unknown · latest attempt 2026-09-22T08:38:13.268Z (unavailable)
- Source status
- Active at last observation
- License
- BSD-3-Clause
- Fixed commit
7828af830a1fa8de78517bcaec750eee8a9468ca- Reference checked
- 2026-09-18
Default-branch activity is separate from the fixed reference above. Source terms apply. A fixed commit identifies content; it does not establish scientific validity.
Related research
Parse and validate molecular data, convert units and query chemical constants through reusable quantum-chemistry data structures.
Claims & evidence
Continue the conversation
Research questions and code contributions belong with the original project. Catalog corrections can be proposed separately.