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) | 8.664 | 11.264 | 14.698 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.506 | 11.036 | 14.438 | 90.00 | 90.00 | 90.00 | -872.006 eV | 0.94% | Download CIF |
| MACE-OFF | P212121 (19) | 8.309 | 10.993 | 14.753 | 90.00 | 90.00 | 90.00 | -125719.112 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 8.437 | 11.262 | 14.739 | 90.00 | 90.00 | 90.00 | -868.657 eV | 0.49% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.397 | 11.069 | 14.338 | 90.00 | 90.00 | 90.00 | -872.017 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.287 | 11.035 | 14.629 | 90.00 | 90.00 | 90.00 | -125719.111 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.374 | 11.343 | 14.613 | 90.00 | 90.00 | 90.00 | -868.641 eV | 0.77% | 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.