chem-sorption-widom
Calculates Henry coefficient and heat of adsorption for a gas in a porous framework using Widom insertion with any supported MLIP.
Details
- Path
- .agents/skills/chem-sorption-widom/SKILL.md
- Dependencies
- 1
Calculates Henry coefficient and heat of adsorption for a gas in a porous framework using Widom insertion with any supported MLIP.