New answers tagged software
4
votes
Accepted
How to make Pd(111) supercell (√3×√3)R30 via VESTA
This would be a pain to do in GUIs like VESTA and Avogadro. In ASE, this can be done just in one line by ase.build.fcc111_root:
...
2
votes
How to make the input generator plugin work in Avogadro 2 on GNU/Linux?
I had the same issue on Ubuntu 20.04. I solved it by copying input generators scripts (https://github.com/OpenChemistry/avogenerators) to /usr/lib/x86_64-linux-gnu/avogadro2/scripts/commands.
Community wiki
Top 50 recent answers are included
Related Tags
software × 219density-functional-theory × 37
software-recommendations × 37
one-topic-per-answer × 31
molecular-dynamics × 21
molecular-modeling × 21
quantum-chemistry × 20
computational-chemistry × 19
high-performance-computing × 18
vasp × 15
quantum-espresso × 14
software-assistance × 14
visualization-software × 14
open-source × 12
python × 11
reference-request × 10
gaussian × 10
ab-initio-calculations × 9
lammps × 9
electronic-structure × 8
crystallography × 8
avogadro × 8
vesta × 7
orca × 7
q-chem × 7