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) | 10.456 | 21.462 | 10.328 | 90.00 | 96.42 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.445 | 20.786 | 10.092 | 90.00 | 91.34 | 90.00 | -1507.128 eV | 1.39% | Download CIF |
| MACE-OFF | Cc (9) | 9.860 | 21.221 | 10.175 | 90.00 | 97.87 | 90.00 | -147569.754 kJ/mol | 1.52% | Download CIF |
| UMA Best | Cc (9) | 10.258 | 21.458 | 10.317 | 90.00 | 97.40 | 90.00 | -1502.182 eV | 0.43% | Download CIF |
| GAFF+MACE | Cc (9) | 9.566 | 21.886 | 10.741 | 90.00 | 91.91 | 90.00 | -1506.222 eV | 2.83% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.619 | 21.537 | 10.445 | 90.00 | 94.17 | 90.00 | -147569.416 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | Cc (9) | 9.871 | 21.744 | 10.634 | 90.00 | 92.77 | 90.00 | -1501.904 eV | 1.98% | 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.