HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pnn2 (34) | 10.396 | 11.229 | 5.810 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnn2 (34) | 10.152 | 11.239 | 5.946 | 90.00 | 90.00 | 90.00 | -413.179 eV | 0.79% | Download CIF |
| MACE-OFF Best | Pnn2 (34) | 10.354 | 11.102 | 5.697 | 90.00 | 90.00 | 90.00 | -87652.479 kJ/mol | 0.58% | Download CIF |
| UMA | Pnn2 (34) | 10.539 | 11.378 | 5.900 | 90.00 | 90.00 | 90.00 | -411.269 eV | 0.71% | Download CIF |
| GAFF+MACE | Pnn2 (34) | 10.024 | 11.234 | 5.997 | 90.00 | 90.00 | 90.00 | -413.169 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pnn2 (34) | 10.355 | 11.079 | 5.682 | 90.00 | 90.00 | 90.00 | -87652.464 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | Pnn2 (34) | 10.366 | 11.356 | 6.030 | 90.00 | 90.00 | 90.00 | -411.238 eV | 0.87% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.