Discussion: Workflow and data provenance for atomistic simulations

[srtee]

I just started a topic on FAIR principles in molecular dynamics, which overlaps with what you’re discussing here!

FAIR principles for molecular dynamics

I’m starting this topic to signal my interest in applying FAIR principles to my molecular dynamics work. I want to make my work Findable, Accessible, Interoperable and Reproducible. Selfishly, I want to extend my own qualifications and skills, and I want to stop worrying that I’m generating terabytes of disorganized data which I won’t understand two years from now. But it’s also good for making materials science more robust and public in general. Feel free to chime in with your thoughts below! …