computational-chemistryresearch
python-ase
Expert assistance with the Atomic Simulation Environment (ASE) Python library for atomistic simulations, including structure building, calculator setup, optimization, dynamics, and analysis
maintainer
jkitchin
更新於 1/19/2026
星標
7
分支
2
quick start
Installation and usage
Expert assistance with the Atomic Simulation Environment (ASE) Python library for atomistic simulations, including structure building, calculator setup, optimization, dynamics, and analysis
安裝
$ install --globalskills.sh
使用
安裝後，您可以通過在終端運行以下命令來使用此技能：
skills use python-ase