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) | 10.532 | 8.279 | 11.742 | 90.00 | 107.09 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 12.058 | 7.820 | 11.144 | 90.00 | 102.07 | 90.00 | -637.641 eV | 4.65% | Download CIF |
| MACE-OFF | Cc (9) | 10.491 | 8.302 | 11.556 | 90.00 | 106.94 | 90.00 | -86297.376 kJ/mol | 0.39% | Download CIF |
| UMA Best | Cc (9) | 10.653 | 8.327 | 11.787 | 90.00 | 107.09 | 90.00 | -638.797 eV | 0.35% | Download CIF |
| GAFF+MACE | Cc (9) | 14.381 | 7.141 | 11.608 | 90.00 | 117.56 | 90.00 | -638.736 eV | 9.54% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.404 | 8.288 | 11.510 | 90.00 | 107.05 | 90.00 | -86297.359 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | Cc (9) | 10.919 | 8.321 | 11.922 | 90.00 | 109.60 | 90.00 | -638.755 eV | 1.19% | 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.