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) | 7.722 | 27.096 | 12.246 | 90.00 | 99.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.713 | 26.381 | 12.084 | 90.00 | 99.66 | 90.00 | -1638.791 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 7.422 | 26.738 | 11.871 | 90.00 | 96.62 | 90.00 | -194578.655 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 7.533 | 27.106 | 12.193 | 90.00 | 97.97 | 90.00 | -1629.237 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.059 | 26.210 | 11.450 | 90.00 | 96.49 | 90.00 | -1638.951 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.634 | 26.605 | 11.526 | 90.00 | 94.83 | 90.00 | -194578.666 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.817 | 26.921 | 11.842 | 90.00 | 95.53 | 90.00 | -1629.245 eV | 1.24% | 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.