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 | P1 (1) | 7.469 | 8.964 | 11.599 | 80.67 | 75.97 | 66.07 | - | - | Download CIF |
| MACE | P1 (1) | 7.302 | 8.765 | 11.273 | 81.57 | 77.19 | 66.04 | -458.191 eV | 1.41% | Download CIF |
| MACE-OFF | P1 (1) | 7.409 | 8.662 | 11.470 | 79.53 | 76.01 | 65.91 | -50974.570 kJ/mol | 1.00% | Download CIF |
| UMA Best | P1 (1) | 7.477 | 8.967 | 11.614 | 80.61 | 75.98 | 66.06 | -455.557 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 7.292 | 8.692 | 11.328 | 88.13 | 77.98 | 65.84 | -458.172 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.398 | 8.681 | 11.416 | 79.60 | 75.82 | 65.65 | -50974.571 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P1 (1) | 7.474 | 8.923 | 11.429 | 88.45 | 75.52 | 65.51 | -455.558 eV | 1.15% | 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.