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) | 13.367 | 6.899 | 19.677 | 90.00 | 115.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.053 | 7.045 | 19.711 | 90.00 | 116.28 | 90.00 | -1089.257 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 13.258 | 6.812 | 19.374 | 90.00 | 115.69 | 90.00 | -126750.919 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 13.372 | 6.900 | 19.687 | 90.00 | 115.62 | 90.00 | -1085.703 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.028 | 7.057 | 19.716 | 90.00 | 114.65 | 90.00 | -1089.264 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.280 | 6.814 | 19.501 | 90.00 | 115.13 | 90.00 | -126750.811 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.436 | 6.990 | 19.809 | 90.00 | 114.47 | 90.00 | -1085.601 eV | 0.52% | 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.