xTB benchmarks
Atomli 0.1.6 development build · 2026-09-20 · 8 CPU threads
GFN2-xTB
Caffeine
24 atoms · energy and forces
| Hardware | Time | Peak RSS |
|---|---|---|
| Apple M4 Max · CPU | 3× faster 3.89 msctb.rs 11.7 mstblite | 86.6 MiBctb.rs 85.2 MiBtblite |
| Apple M3 Ultra · CPU | 2.4× faster 5.15 msctb.rs 12.5 mstblite | 82.9 MiBctb.rs 79.8 MiBtblite |
| AMD EPYC 7702P · CPU | 1.02× slower 9.07 msctb.rs 8.91 mstblite | 93.7 MiBctb.rs 89.1 MiBtblite |
g-xTB
Caffeine
24 atoms · energy and forces
| Hardware | Time | Peak RSS |
|---|---|---|
| Apple M4 Max · CPU | 18.5 msctb.rs | 87.0 MiBctb.rs |
| Apple M3 Ultra · CPU | 23.0 msctb.rs | 80.7 MiBctb.rs |
| AMD EPYC 7702P · CPU | 45.7 msctb.rs | 95.1 MiBctb.rs |
Methods
Three changed geometries follow one warm-up. Time is the median of three evaluations. Memory is peak process RSS.
tblite retains its calculator and preceding SCF result between geometries.