Forschungsdatensätze der BAM
Filtern
Dokumenttyp
- Forschungsdatensatz (14)
Sprache
- Englisch (14)
Referierte Publikation
- nein (14)
Schlagworte
- Bonding analysis (14) (entfernen)
Organisationseinheit der BAM
- 6 Materialchemie (14)
- 6.0 Abteilungsleitung und andere (14)
- VP Vizepräsident (10)
- VP.1 eScience (10)
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. This open-source software package powers the Materials Project.
In this particular contribution, the handling of obital-resolved "ICOHPLIST.lobster" files from Lobster was implemented in the software package (github handle: @JaGeo).
This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. The files are named as per ID numbers in the materials project database.
Here we provide the larger computational data JSON files for the rest of the 820 compounds. This file consists of all important LOBSTER computation output files data stored as a dictionary.
This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. It consists of two kinds of json files. Smaller lightweight JSONS consists of summarized bonding information for each of the compounds. The files are named as per ID numbers in the materials project database.
Here we provide also the larger computational data json files for 700 compounds. This files consists of all important LOBSTER computation output files data stored as dictionary.