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
업데이트됨 4/10/2026
스타
785
포크
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.
설치
$ install --globalskills.sh
사용법
설치 후 터미널에서 다음 명령을 실행하여 이 스킬을 사용할 수 있습니다:
skills use compchem-ase-simulation