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 | Pbca (61) | 7.054 | 24.398 | 12.058 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.733 | 23.981 | 11.119 | 90.00 | 90.00 | 90.00 | -1444.852 eV | 3.19% | Download CIF |
| MACE-OFF | Pbca (61) | 6.897 | 24.293 | 11.858 | 90.00 | 90.00 | 90.00 | -153218.774 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pbca (61) | 7.057 | 24.254 | 12.165 | 90.00 | 90.00 | 90.00 | -1437.259 eV | 0.25% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.874 | 24.109 | 10.871 | 90.00 | 90.00 | 90.00 | -1444.598 eV | 3.77% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.507 | 24.662 | 10.754 | 90.00 | 90.00 | 90.00 | -153218.341 kJ/mol | 3.05% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.418 | 24.590 | 11.618 | 90.00 | 90.00 | 90.00 | -1436.599 eV | 1.60% | 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.