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) | 7.246 | 14.416 | 21.270 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.393 | 13.797 | 21.968 | 90.00 | 90.00 | 90.00 | -1481.343 eV | 1.60% | Download CIF |
| MACE-OFF | Pbca (61) | 7.060 | 14.209 | 20.952 | 90.00 | 90.00 | 90.00 | -170430.422 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pbca (61) | 7.247 | 14.420 | 21.281 | 90.00 | 90.00 | 90.00 | -1476.628 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.415 | 13.772 | 21.959 | 90.00 | 90.00 | 90.00 | -1481.344 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.091 | 14.187 | 21.037 | 90.00 | 90.00 | 90.00 | -170430.397 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.211 | 14.367 | 21.296 | 90.00 | 90.00 | 90.00 | -1476.576 eV | 0.16% | 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.