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 | Cc (9) | 14.483 | 12.386 | 11.863 | 90.00 | 126.34 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.235 | 12.360 | 11.420 | 90.00 | 122.64 | 90.00 | -1138.073 eV | 2.44% | Download CIF |
| MACE-OFF | Cc (9) | 14.236 | 12.173 | 11.669 | 90.00 | 125.54 | 90.00 | -136550.123 kJ/mol | 0.92% | Download CIF |
| UMA Best | Cc (9) | 14.572 | 12.300 | 11.892 | 90.00 | 126.27 | 90.00 | -1135.952 eV | 0.27% | Download CIF |
| GAFF+MACE | Cc (9) | 14.874 | 11.381 | 11.513 | 90.00 | 126.07 | 90.00 | -1137.617 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.965 | 11.715 | 11.698 | 90.00 | 127.17 | 90.00 | -136550.205 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | Cc (9) | 15.207 | 11.860 | 11.897 | 90.00 | 127.63 | 90.00 | -1135.794 eV | 1.71% | 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.