Surface Topology REcovery Using Sampling of ELectric field -- Calculate i) atomic/molecular volumes, ii) pore volumes and surface areas of porous materials, and iii) interaction energies
Sample field functionality is optimized using convolutions. This has been tested for both the solid-state (LOCPOT) and molecule (cube) implementations.
Sample field functionality is optimized using convolutions. This has been tested for both the solid-state (LOCPOT) and molecule (cube) implementations.
co-authored by: Lukas Turcani lukasturcani@mailbox.org