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) | 8.860 | 12.581 | 13.772 | 90.00 | 111.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.682 | 12.057 | 13.209 | 90.00 | 107.00 | 90.00 | -956.547 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 8.837 | 12.755 | 13.886 | 90.00 | 106.80 | 90.00 | -195105.062 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 8.987 | 12.795 | 13.949 | 90.00 | 111.38 | 90.00 | -951.321 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.332 | 12.022 | 14.796 | 90.00 | 115.10 | 90.00 | -955.995 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.604 | 13.262 | 14.790 | 90.00 | 112.85 | 90.00 | -195104.273 kJ/mol | 2.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.857 | 12.836 | 14.837 | 90.00 | 114.67 | 90.00 | -950.138 eV | 1.96% | 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.