scientific-computingresearch
compchem-ase-simulation
Energetic material synthesis route generation via ASE computational chemistry task. Use when: testing ISC on chemistry/explosives domain, generating synthesis routes with precursors and reaction conditions, or customizing explosive compound anchors. Keywords: ASE, RDKit, SMILES, energetic materials, synthesis, explosives, RDX, HMX, TNT, PETN.
maintainer
wuyoscar
更新于 4/10/2026
星标
785
分支
125
quick start
Installation and usage
Energetic material synthesis route generation via ASE computational chemistry task. Use when: testing ISC on chemistry/explosives domain, generating synthesis routes with precursors and reaction conditions, or customizing explosive compound anchors. Keywords: ASE, RDKit, SMILES, energetic materials, synthesis, explosives, RDX, HMX, TNT, PETN.
安装
$ install --globalskills.sh
使用
安装后，您可以通过在终端运行以下命令来使用此技能：
skills use compchem-ase-simulation