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
2
stars
1
forks
source link
Improve performance of electric field calculation #1
Significant decrease in time it takes to calculate the electric field magnitude by moving away from nested for loops and taking advantage of numpy.
Co-authored-by: Lukas Turcani lukasturcani@mailbox.org