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@shangchien/geo-optimizer

v1.0.5

Published

Reusable geometry optimization algorithms and periodic geometry utilities for atomistic codes.

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Links

Git

Maintainers

shangchienshangchien

Keywords

geometry-optimizationoptimizerlbfgsbfgsline-searchperiodic

Readme

Geo Optimizer

Geo Optimizer 是一个可复用的 TypeScript 几何优化包，提供通用优化循环、步进算法、线搜索策略，以及周期性晶格/超胞工具。

它是 GFN-FF WebAssembly 包共用的通用优化层，但也可以脱离 GFN-FF 单独使用，只要你的后端能够提供能量和梯度评估即可。

包内容

  • dist/index.js / dist/index.cjs：打包后的 JavaScript 入口
  • dist/index.d.ts：TypeScript 类型声明
  • manual.md：详细 API 文档与使用示例

文档

  • 完整 API 参考和使用案例见 manual.md
  • 如果你需要 WebAssembly 运行时、MolecularObjective、PeriodicObjective 或 optimizePeriodic()，请使用 @shangchien/gfnff

常用命令

pnpm install
pnpm test
pnpm run build