This repository attempts to establish a common language and community guidelines about discussing and tracking errors in first-principle atomistic simulations. Particular emphasis is the simulation pipeline from a DFT-based data generation, to the fitting of interatomic potentials and onwards employing the resulting potentials in molecular-dynamics simulations leading to a theoretical description of dynamic properties.
This repository has been started as part of the CECAM workshop Error control in first-principle modelling. Everyone is welcome to open issues, pull requests or otherwise contribute.
- Provide a discussion of errors and error sources in your standard simulation pipeline and add it as a markdown file to this repository. Try to use the language and definitions specified in Overview.md.
- Discuss examples for good or bad error analysis practices