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) | 14.635 | 8.517 | 20.052 | 90.00 | 132.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.317 | 8.682 | 19.693 | 90.00 | 132.94 | 90.00 | -1305.255 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 14.124 | 8.316 | 19.733 | 90.00 | 132.52 | 90.00 | -126831.615 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 14.638 | 8.519 | 20.054 | 90.00 | 132.79 | 90.00 | -1299.989 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.792 | 8.752 | 18.275 | 90.00 | 127.63 | 90.00 | -1305.413 eV | 3.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.821 | 7.997 | 19.815 | 90.00 | 129.20 | 90.00 | -126831.460 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.052 | 8.251 | 19.990 | 90.00 | 128.76 | 90.00 | -1299.758 eV | 1.61% | 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.