niedachu/MateriaSim
No repository description was reported by the source.
Older snapshot: check the original source for current information.
From the publisher
README & documentation
Source previewRead the project’s overview, installation instructions and usage examples. The original README is the source of truth.
面向多组分、多场景材料研究的可追溯分子模拟框架。 MateriaSim 将材料模型、体系构建、模拟协议、研究任务和执行管理分开组织，让不同研究复用同一套计算与证据管理流程。GROMACS 负责底层分子动力学，MateriaSim 负责输入校验、任务编排、受控运行和结果追溯。 项目采用原生 macOS/Linux 路线，不绑定特定大模型或 agent 宿主。当前计算后端为 GROMACS；多材料扩展围绕共享组件和研究包推进，具体支持范围见下文。 单实验和研究包也可以直接调用共用工作流，不要求启用 Campaign 或 agent。能力由现有引擎、构建器、场景和分析注册表组合；当前采用静态内置组件，不加载任意第三方插件代码。 历史案例目录保留来源资产和已有环境，不是另一套公共核心。新的 Run、轨迹、检查点与分析输出使用明确的仓库外目录；Git 管理源码与研究定义，不替代科研数据备份。 使用独立 Python 3.9+ 环境，从仓库根安装： 核心 Python 包无第三方运行依赖。需要基于 MDAnalysis 的分析时，安装可选分析依赖： GROMACS 与 Packmol 是独立的原生工具，不会由上述命令自动安装。自动装填需要 Packmol；具体工具版本、平台环境与配置要求见模拟指南。macOS 与 Linux 分别建立环境，不跨平台复制虚拟环境或二进制。 以上命令只查询、校验或预览，不启动模拟。配置校验通过不等于模型已经科学验证。 执行前明确新的仓库外输出位置、资源预算与用途。Campaign 还需要独立用户授权；agent 决策不能修改力场、扩充预算或绕过人工控制。接口不要求使用某个模型供应商，实际宿主接入和权限隔离需单独配置与验收。 研究包可参考 ZIL 数量与重复及…
Read the full README ↗ · Preview checked 2026-11-03T08:08:23.555Z
Inside the original README — Document outline
Headings are captured from the source. Links open the publisher’s document, not a locally hosted copy.
Links from the README
References supplied by the publisher, not independently verified endorsements. Check the destination before downloading files or entering credentials.
Documentation belongs to its respective authors. A listing is not a grant of reuse or training rights. Confirm the document’s own terms at the source.
What this repository does
The source does not provide a repository description. Read the project README before evaluating it.
Repository facts
- Owner
- niedachu
- Primary language
- Python
- Stars
- 303
- Forks
- 11
- Open issues + pull requests
- 0
- License
- Not reported — inspect the license file
- Archived
- No
- Default branch
- main
- Created
- 2026-09-14T15:37:27.000Z
- Last push
- 2026-09-17T16:51:47.000Z
Topics and intended use
No topics were included in the latest source metadata.
Review the README for scope, installation, examples and limitations. We do not run repository code or certify it.
Evaluate before installing
Review licensing and dependencies, inspect recent commits and unresolved issues, and test in an isolated environment before production use. Stars and forks alone cannot answer these questions.
Source and freshness
Source: GitHub. Metadata observed 2026-09-21T12:01:32.144Z. Daily imports are snapshots, not real-time monitoring.
Popularity and source listings do not establish security, suitability, licensing rights or benchmark performance.
Related repositories
EbookFoundation/free-programming-books
donnemartin/system-design-primer