Blog
Read Mol2Mat engineering articles on GFN2-xTB, CREST and WebAssembly, with methods, numerical validation, benchmark data and source references.
Benchmarks
Performance optimization and numerical validation of browser-based CREST: Revision 2
Optimization of compilation, electronic-state management and s/p integrals, with performance comparisons against the native implementation and Revision 1.
CREST 浏览器实现的性能优化与数值验证：Revision 2 · 编译、电子态管理与 s/p 积分优化，以及与原生实现和 Revision 1 的性能比较。
Browser implementation of GFN2-xTB and CREST
A same-machine benchmark of molecular geometry calculations, parallel conformer search and numerical agreement with native implementations.
GFN2-xTB 与 CREST 的浏览器实现 · 分子结构计算、并行构象搜索与原生数值一致性的同机 Benchmark。
博客：科学计算与方法
阅读 Mol2Mat 关于 GFN2-xTB、CREST 与 WebAssembly 的工程文章，查看计算方法、数值验证、评测数据与来源。