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) | 9.223 | 8.776 | 15.255 | 90.00 | 95.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.887 | 8.660 | 14.651 | 90.00 | 96.97 | 90.00 | -832.200 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 8.889 | 8.602 | 15.266 | 90.00 | 95.91 | 90.00 | -99418.376 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 9.131 | 8.762 | 15.129 | 90.00 | 94.87 | 90.00 | -831.006 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.791 | 8.692 | 14.710 | 90.00 | 98.12 | 90.00 | -832.200 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.839 | 8.624 | 15.275 | 90.00 | 98.04 | 90.00 | -99418.430 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.180 | 8.671 | 15.266 | 90.00 | 97.57 | 90.00 | -830.859 eV | 0.50% | 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.