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) | 5.567 | 8.589 | 27.730 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.435 | 8.457 | 26.731 | 90.00 | 90.00 | 90.00 | -880.531 eV | 1.25% | Download CIF |
| MACE-OFF | P212121 (19) | 5.298 | 8.438 | 27.451 | 90.00 | 90.00 | 90.00 | -97800.492 kJ/mol | 1.26% | Download CIF |
| UMA Best | P212121 (19) | 5.491 | 8.525 | 27.555 | 90.00 | 90.00 | 90.00 | -877.209 eV | 0.46% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.264 | 8.648 | 27.091 | 90.00 | 90.00 | 90.00 | -880.551 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.197 | 8.537 | 27.646 | 90.00 | 90.00 | 90.00 | -97800.471 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.377 | 8.668 | 27.819 | 90.00 | 90.00 | 90.00 | -877.164 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.