Capability details
What this helps you do
Simulate molecules, liquids and solids at the atomic scale using electronic-structure, molecular-dynamics and geometry-optimization methods.
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 — 原始README明确量子化学及固体物理，支持化学科学和物理科学分类。
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
- 体系结构、计算方法、基组/赝势和相应模拟参数。
Outputs
- 所选模拟的能量、优化结构、动力学或性质结果，依任务而异。
Resource type
Tool
Access conditions
- 固定LICENSE为GNU GPL version 2；本轮不据通用许可文本推断only/or-later或外部库授权。网站内容许可不替代软件许可。
- Fortran编译环境及数值库、MPI/GPU能力依具体构建；基组/赝势、外部库单独审查。未验证数值精度、并行性能或科学结果。
- 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
- 2026-09-22T08:38:01.028Z
- Latest public check attempt
- 2026-09-22T08:38:01.028Z · ok
- GitHub metrics
- Stars 1,211 · checked · latest attempt 2026-09-22T08:38:01.028Z (ok)
Forks 501 · checked · latest attempt 2026-09-22T08:38:01.028Z (ok) - Latest default-branch commit
3bf7df10f036877a66c32332c19873f9ec33d285
Observed 2026-09-22T08:38:01.028Z- Source activity check
- fresh · last successful check 2026-09-22T08:38:01.028Z · latest attempt 2026-09-22T08:38:01.028Z (ok)
- Source status
- Active at last observation
- License
- GPL-2.0
- Fixed commit
26ffdda5eaee8dc2f3d8268cb2fd92854b42740a- 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
Simulate molecules, liquids and solids at the atomic scale using electronic-structure, molecular-dynamics and geometry-optimization methods.
Claims & evidence
Continue the conversation
Research questions and code contributions belong with the original project. Catalog corrections can be proposed separately.