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) | 5.499 | 9.839 | 13.502 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.356 | 9.556 | 13.650 | 90.00 | 90.00 | 90.00 | -493.943 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 5.432 | 9.625 | 13.383 | 90.00 | 90.00 | 90.00 | -60178.643 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 5.501 | 9.827 | 13.490 | 90.00 | 90.00 | 90.00 | -491.466 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.389 | 9.610 | 13.908 | 90.00 | 90.00 | 90.00 | -493.828 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.440 | 9.580 | 13.540 | 90.00 | 90.00 | 90.00 | -60178.609 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.554 | 9.830 | 14.231 | 90.00 | 90.00 | 90.00 | -491.387 eV | 1.08% | 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.