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 | P21/c (14) | 12.312 | 8.916 | 13.765 | 90.00 | 117.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.122 | 8.685 | 13.445 | 90.00 | 116.81 | 90.00 | -947.355 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 12.069 | 8.805 | 13.573 | 90.00 | 117.47 | 90.00 | -131491.236 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 12.309 | 8.918 | 13.763 | 90.00 | 117.16 | 90.00 | -943.012 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.174 | 8.671 | 13.428 | 90.00 | 116.11 | 90.00 | -947.061 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.901 | 8.756 | 13.356 | 90.00 | 115.07 | 90.00 | -131491.028 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.413 | 8.882 | 13.404 | 90.00 | 114.91 | 90.00 | -942.768 eV | 0.85% | 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.