Source

learningmatter-mit/atomisticskills

2 skills · 2 combined installs

Skills from this source

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Skill

Source

8W Activity

Installs

chem-dft-orca-optimization Run DFT geometry optimization (minimization or TS search) on a molecular structure using ORCA via SCINE/ReaDuct wrapp…

learningmatter-mit/atomisticskills

mat-dft-electronic-transport Compute electronic transport properties (mobility, conductivity, Seebeck coefficient) using DFT and AMSET via atomate…

learningmatter-mit/atomisticskills