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) | 9.706 | 13.376 | 16.086 | 90.00 | 113.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.344 | 13.315 | 16.750 | 90.00 | 110.31 | 90.00 | -1283.793 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 7.795 | 12.072 | 15.525 | 90.00 | 109.30 | 90.00 | -130600.972 kJ/mol | 5.92% | Download CIF |
| UMA Best | P21/c (14) | 9.697 | 13.464 | 16.108 | 90.00 | 113.89 | 90.00 | -1282.057 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.266 | 13.215 | 16.909 | 90.00 | 110.78 | 90.00 | -1283.943 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.624 | 13.174 | 15.723 | 90.00 | 115.82 | 90.00 | -132033.810 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.655 | 13.439 | 9.647 | 90.00 | 100.87 | 90.00 | -641.008 eV | 11.49% | 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.