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) | 11.491 | 11.801 | 13.043 | 90.00 | 107.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.255 | 11.895 | 13.051 | 90.00 | 100.92 | 90.00 | -1139.433 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 11.357 | 11.786 | 12.882 | 90.00 | 106.59 | 90.00 | -124296.561 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 11.521 | 11.856 | 13.103 | 90.00 | 107.05 | 90.00 | -1137.844 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.883 | 10.733 | 14.213 | 90.00 | 91.87 | 90.00 | -1138.530 eV | 5.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.778 | 11.098 | 13.690 | 90.00 | 91.23 | 90.00 | -124295.088 kJ/mol | 4.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.106 | 11.773 | 13.492 | 90.00 | 95.66 | 90.00 | -1136.673 eV | 2.24% | 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.