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) | 7.995 | 9.140 | 6.227 | 90.00 | 99.58 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 7.995 | 9.140 | 6.227 | 90.00 | 99.58 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Cc (9) | 7.989 | 8.750 | 6.395 | 90.00 | 103.39 | 90.00 | -58592.640 kJ/mol | 1.53% | Download CIF |
| UMA | Cc (9) | 8.131 | 9.313 | 6.385 | 90.00 | 99.94 | 90.00 | -275.411 eV | 1.05% | Download CIF |
| GAFF+MACE | Cc (9) | 8.044 | 10.008 | 6.366 | 90.00 | 109.25 | 90.00 | -274.998 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 7.987 | 8.798 | 6.384 | 90.00 | 104.26 | 90.00 | -58592.641 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | Cc (9) | 8.190 | 9.459 | 6.311 | 90.00 | 101.60 | 90.00 | -275.403 eV | 1.40% | 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.