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) | 7.611 | 24.482 | 10.557 | 90.00 | 110.04 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 7.432 | 23.159 | 10.566 | 90.00 | 108.25 | 90.00 | -1215.550 eV | 1.47% | Download CIF |
| MACE-OFF | Cc (9) | 7.462 | 24.000 | 10.111 | 90.00 | 109.44 | 90.00 | -131291.458 kJ/mol | 1.42% | Download CIF |
| UMA Best | Cc (9) | 7.483 | 24.413 | 10.448 | 90.00 | 109.11 | 90.00 | -1210.258 eV | 0.59% | Download CIF |
| GAFF+MACE | Cc (9) | 7.438 | 23.179 | 10.503 | 90.00 | 108.46 | 90.00 | -1215.541 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 7.517 | 24.078 | 9.976 | 90.00 | 109.21 | 90.00 | -131291.459 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | Cc (9) | 7.678 | 24.270 | 10.224 | 90.00 | 109.67 | 90.00 | -1210.111 eV | 0.85% | 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.