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) | 11.925 | 5.116 | 12.585 | 90.00 | 97.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.300 | 5.136 | 13.001 | 90.00 | 96.44 | 90.00 | -512.829 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 11.819 | 4.451 | 13.634 | 90.00 | 100.20 | 90.00 | -74614.832 kJ/mol | 3.94% | Download CIF |
| UMA Best | P21/c (14) | 11.992 | 5.210 | 12.793 | 90.00 | 97.23 | 90.00 | -510.005 eV | 0.71% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.901 | 4.947 | 13.772 | 90.00 | 96.85 | 90.00 | -512.766 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.757 | 4.526 | 13.519 | 90.00 | 100.35 | 90.00 | -74614.818 kJ/mol | 3.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.765 | 5.154 | 13.182 | 90.00 | 96.66 | 90.00 | -509.987 eV | 1.23% | 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.