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 | P2/c (13) | 23.489 | 4.679 | 34.741 | 90.00 | 132.00 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 23.196 | 4.528 | 34.266 | 90.00 | 132.48 | 90.00 | -1818.737 eV | 1.02% | Download CIF |
| MACE-OFF | P2/c (13) | 22.845 | 4.446 | 34.154 | 90.00 | 130.35 | 90.00 | -231851.374 kJ/mol | 1.72% | Download CIF |
| UMA Best | P2/c (13) | 23.227 | 4.592 | 34.643 | 90.00 | 131.56 | 90.00 | -1811.051 eV | 0.58% | Download CIF |
| GAFF+MACE | P2/c (13) | 23.142 | 4.550 | 33.968 | 90.00 | 131.83 | 90.00 | -1818.649 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 21.537 | 4.794 | 33.872 | 90.00 | 128.77 | 90.00 | -231850.639 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P2/c (13) | 21.825 | 4.827 | 33.997 | 90.00 | 129.07 | 90.00 | -1810.468 eV | 2.33% | 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.