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) | 6.007 | 10.979 | 10.916 | 90.00 | 95.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.763 | 10.886 | 10.513 | 90.00 | 93.88 | 90.00 | -501.508 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 5.832 | 11.057 | 10.587 | 90.00 | 92.35 | 90.00 | -66572.245 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 6.015 | 10.998 | 10.934 | 90.00 | 95.45 | 90.00 | -497.671 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.839 | 10.943 | 10.123 | 90.00 | 97.73 | 90.00 | -501.422 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.065 | 11.343 | 10.090 | 90.00 | 97.71 | 90.00 | -66572.035 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.065 | 11.504 | 10.746 | 90.00 | 98.41 | 90.00 | -497.567 eV | 1.49% | 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.