GPAW ecosystem

This is a list of projects related to GPAW or using GPAW. If you know of a project which should be listed here, but isn’t, please open a merge request adding link and descriptive paragraph.

Software using GPAW

• abTEM. abTEM is the most widely used TEM/STEM simulation package, which directly interfaces with GPAW for all-electron electrostatic potentials and core ionization transition potentials. See examples for ab initio potentials with GPAW, and core-loss filtered imaging.

• rhodent. rhodent allows one to analyze hot-carrier distributions based on input from real-time time-dependent density functional theory simulations.

• Wannier Berri. Calculate different properties by means of Wannier interpolation: Berry curvature, orbital moment and derived properties. See examples for diamond, Fe and MnTe.

• Nanoworks. Nanoworks is a unified, high-level Python interface that orchestrates Density Functional Theory (using GPAW), Molecular-Dynamics (MD), and modern machine-learning (ML) potentials to simplify advanced materials simulations. The project is the successor to gpaw-tools and provides dedicated solver commands for conventional DFT, MD and ML workflows that use input files.

Databases of calculations done with GPAW

• 2DHub.org. 2DHub provides access to a curated set of open databases and software tools for two-dimensional materials science.

• CMR. Computational materials repository is a collection of data calculated using GPAW.