The Sim2L is designed to extract data from a VASP simulation for perovskite effectively and store it in an automatically indexed queryable database. This will help researchers working with perovskite to easily get the key results out of the VASP run without diving into the intricacies of different files that the software generates. Furthermore, the stored data can be queried easily to train machine learning and artificial intelligence models, helping accelerate novel-perovskite discovery. The aim is to promote FAIR (Findable, Accessible, Interoperable, and Reusable) data principles.  

Researchers should cite this work as follows:

• Rushik Desai, Arun Kumar Mannodi Kanakkithodi, Alejandro Strachan (2024), "Perovskite VASP-Data Extractor," https://nanohub.org/resources/perovsvasp. (DOI: 10.21981/HB25-GC56).

  BibTex | EndNote

1. FAIR
2. perovskites
3. Sim2L