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) | 5.122 | 8.729 | 59.463 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.947 | 8.702 | 58.244 | 90.00 | 90.00 | 90.00 | -1814.082 eV | 0.96% | Download CIF |
| MACE-OFF | P212121 (19) | 4.884 | 8.586 | 59.698 | 90.00 | 90.00 | 90.00 | -151588.887 kJ/mol | 1.11% | Download CIF |
| UMA Best | P212121 (19) | 5.116 | 8.727 | 59.501 | 90.00 | 90.00 | 90.00 | -1811.270 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.007 | 8.604 | 57.682 | 90.00 | 90.00 | 90.00 | -1814.106 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.903 | 8.394 | 58.555 | 90.00 | 90.00 | 90.00 | -151589.199 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.054 | 8.523 | 58.931 | 90.00 | 90.00 | 90.00 | -1811.311 eV | 0.76% | 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.