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) | 15.870 | 9.943 | 15.507 | 90.00 | 111.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.639 | 10.078 | 15.370 | 90.00 | 114.41 | 90.00 | -1495.389 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 15.616 | 9.793 | 14.758 | 90.00 | 110.83 | 90.00 | -156041.801 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 15.831 | 9.959 | 15.396 | 90.00 | 111.53 | 90.00 | -1489.599 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.356 | 9.941 | 16.790 | 90.00 | 118.67 | 90.00 | -1495.125 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.934 | 9.222 | 15.743 | 90.00 | 115.68 | 90.00 | -156041.413 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.833 | 9.580 | 16.235 | 90.00 | 117.00 | 90.00 | -1489.530 eV | 1.92% | 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.