Capability details
What this helps you do
Build and train atomistic neural networks to predict molecular or material potential-energy surfaces and related properties.
Catalog editorial description
View description sources
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Research classification
Chemical sciences · Physical sciences
View discipline evidence
editor · 2026-09-18 — 分子与材料势能面及量子化学性质预测，建议化学和物理科学。
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
- 原子结构、参考能量/力等标签及模型与训练配置。
Outputs
- 训练模型、能量/力/应力等预测或所选任务结果；未验证模型精度。
Resource type
Tool
Access conditions
- 固定LICENSE明确The MIT License与授权正文；GitHub API为NOASSERTION，不覆盖原文结论。模型和数据许可另查。
- 依赖PyTorch生态与Hydra配置；示例可自动下载QM9等数据，本轮未执行且不收录数据或权重。GPU/分子动力学/LAMMPS接口需另外安装验证。
- 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
- 2026-09-22T08:38:14.276Z
- Latest public check attempt
- 2026-09-22T08:38:14.276Z · ok
- GitHub metrics
- Stars 941 · checked · latest attempt 2026-09-22T08:38:14.276Z (ok)
Forks 251 · checked · latest attempt 2026-09-22T08:38:14.276Z (ok) - Latest default-branch commit
- Unknown
- Source activity check
- missing · last successful check unknown · latest attempt 2026-09-22T08:38:14.276Z (unavailable)
- Source status
- Active at last observation
- License
- Unknown — check the source terms
- Fixed commit
068cea8e561b72b9d97cfa39289cd9dcb8bcb1df- 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
Build and train atomistic neural networks to predict molecular or material potential-energy surfaces and related properties.
Claims & evidence
Continue the conversation
Research questions and code contributions belong with the original project. Catalog corrections can be proposed separately.