Table 3. Comparison of optimized cell parameters for CELLOPT(PY), CELLOPT(C++) and REFMAC5 .
t: runtime for the optimization of the specific program. For CELLOPT(C++), the number of iterations between CELLOPT(C++) and SHELXL refinement is given in brackets.
| Molecule | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | t (s) |
| Vie-1 | |||||||
| Original | 12.136 | 13.173 | 33.346 | 83.130 | 84.435 | 77.633 | – |
| CELLOPT(PY) | 12.096 | 13.030 | 32.418 | 84.033 | 85.426 | 76.932 | 83 |
| CELLOPT(C++) | 12.005 | 13.052 | 32.420 | 84.755 | 86.183 | 77.131 | 250 (199) |
| REFMAC5 | 12.136 | 13.173 | 33.346 | 83.130 | 84.440 | 77.630 | 15 |
| Oseltamivir | |||||||
| Original | 23.380 | 23.660 | 7.250 | 90 | 90 | 90 | – |
| CELLOPT(PY) | 23.683 | 24.344 | 7.297 | 90 | 90 | 90 | 18 |
| CELLOPT(C++) | 23.694 | 24.384 | 7.387 | 90 | 90 | 90 | 20 (30) |
| REFMAC5 | 23.465 | 23.910 | 7.265 | 90 | 90 | 90 | 16 |
| Progesterone | |||||||
| Original | 10.277 | 12.555 | 13.504 | 90 | 90 | 90 | – |
| CELLOPT(PY) | 10.264 | 12.576 | 13.569 | 90 | 90 | 90 | 16 |
| CELLOPT(C++) | 10.206 | 12.5423 | 13.561 | 90 | 90 | 90 | 9 (15) |
| REFMAC5 | 10.033 | 12.573 | 13.947 | 90 | 90 | 90 | 11 |
| MBD | |||||||
| Original | 40.070 | 16.565 | 13.753 | 90 | 98.543 | 90 | – |
| CELLOPT(PY) | 40.067 | 16.486 | 14.433 | 90 | 101.786 | 90 | 168 |
| CELLOPT(C++) | 40.208 | 16.650 | 14.789 | 90 | 103.272 | 90 | 14 (14) |
| REFMAC5 | 40.070 | 16.565 | 13.753 | 90 | 98.543 | 90 | 15 |
| Paracetamol | |||||||
| Original | 6.9620 | 9.1768 | 11.5564 | 90 | 98.8212 | 90 | – |
| CELLOPT(PY) | 7.224 | 9.855 | 11.113 | 90 | 101.821 | 90 | 8 |
| CELLOPT(C++) | 7.226 | 8.561 | 12.073 | 90 | 100.871 | 90 | 26 (55) |
| REFMAC5 | 6.962 | 9.177 | 11.556 | 90 | 98.820 | 90 | 14 |
| Carbamazepine | |||||||
| Original | 7.578 | 11.176 | 13.991 | 90 | 93.077 | 90 | – |
| CELLOPT(PY) | 7.525 | 10.964 | 13.854 | 90 | 92.508 | 90 | 20 |
| CELLOPT(C++) | 7.571 | 10.955 | 13.932 | 90 | 92.623 | 90 | 46 (65) |
| REFMAC5 | 7.578 | 11.176 | 13.991 | 90 | 93.080 | 90 | 14 |
| Epicorazine A | |||||||
| Original | 10.996 | 12.452 | 13.218 | 90 | 90 | 90 | – |
| CELLOPT(PY) | 11.849 | 12.733 | 13.071 | 90 | 90 | 90 | 11 |
| CELLOPT(C++) | 10.90014 | 12.73995 | 13.0874 | 90 | 90 | 90 | 6 (20) |
| REFMAC5 | 10.997 | 12.581 | 13.187 | 90 | 90 | 90 | 14 |
| IRELOH | |||||||
| Original | 8.015 | 10.015 | 17.703 | 90 | 90 | 90 | – |
| CELLOPT(PY) | 7.9994 | 9.9555 | 18.0188 | 90 | 90 | 90 | 8 |
| CELLOPT(C++) | 8.016 | 10.029 | 17.652 | 90 | 90 | 90 | 1 (5) |
| REFMAC5 | 8.010 | 10.063 | 17.638 | 90 | 90 | 90 | 14 |
| Cinchonine | |||||||
| Original | 10.710 | 7.060 | 11.150 | 90 | 109.665 | 90 | – |
| CELLOPT(PY) | 10.666 | 7.069 | 11.147 | 90 | 109.318 | 90 | 17 |
| CELLOPT(C++) | 10.647 | 7.084 | 11.088 | 90 | 110.088 | 90 | 12 (20) |
| REFMAC5 | 10.710 | 7.060 | 11.150 | 90 | 109.660 | 90 | 15 |
| LSPD | |||||||
| Original | 7.620 | 13.880 | 15.200 | 90 | 90 | 90 | – |
| CELLOPT(PY) | 7.573 | 13.755 | 15.062 | 90 | 90 | 90 | 21 |
| CELLOPT(C++) | 7.598 | 13.753 | 14.934 | 90 | 90 | 90 | 14 (20) |
| REFMAC5 | 7.591 | 13.867 | 15.078 | 90 | 90 | 90 | 14 |