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) | 6.247 | 9.076 | 29.473 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.188 | 9.505 | 27.529 | 90.00 | 90.00 | 90.00 | -1092.105 eV | 2.04% | Download CIF |
| MACE-OFF | P212121 (19) | 6.154 | 8.862 | 29.040 | 90.00 | 90.00 | 90.00 | -132804.531 kJ/mol | 0.89% | Download CIF |
| UMA | P212121 (19) | 6.301 | 9.179 | 29.573 | 90.00 | 90.00 | 90.00 | -1084.776 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.188 | 9.507 | 27.523 | 90.00 | 90.00 | 90.00 | -1092.105 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.152 | 8.864 | 28.759 | 90.00 | 90.00 | 90.00 | -132804.582 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.289 | 9.150 | 29.572 | 90.00 | 90.00 | 90.00 | -1084.765 eV | 0.30% | 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.