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 | P212121 (19) | 7.046 | 11.048 | 15.456 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.077 | 11.212 | 15.226 | 90.00 | 90.00 | 90.00 | -809.506 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 6.899 | 10.959 | 15.383 | 90.00 | 90.00 | 90.00 | -111092.180 kJ/mol | 0.56% | Download CIF |
| UMA Best | P212121 (19) | 7.069 | 11.097 | 15.502 | 90.00 | 90.00 | 90.00 | -807.992 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.276 | 10.985 | 15.058 | 90.00 | 90.00 | 90.00 | -809.358 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.973 | 10.906 | 15.332 | 90.00 | 90.00 | 90.00 | -111092.160 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.209 | 11.056 | 15.585 | 90.00 | 90.00 | 90.00 | -807.985 eV | 0.54% | 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.