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) | 8.617 | 13.525 | 24.858 | 90.00 | 95.15 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 8.778 | 13.671 | 24.208 | 90.00 | 95.67 | 90.00 | -1933.796 eV | 0.97% | Download CIF |
| MACE-OFF | Cc (9) | 8.551 | 13.362 | 24.992 | 90.00 | 94.65 | 90.00 | -276466.722 kJ/mol | 0.47% | Download CIF |
| UMA | Cc (9) | 8.649 | 13.627 | 24.946 | 90.00 | 95.13 | 90.00 | -1921.549 eV | 0.25% | Download CIF |
| GAFF+MACE | Cc (9) | 8.799 | 13.682 | 24.216 | 90.00 | 95.92 | 90.00 | -1933.940 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF Best | Cc (9) | 8.584 | 13.484 | 24.890 | 90.00 | 95.55 | 90.00 | -276466.516 kJ/mol | 0.17% | Download CIF |
| GAFF+UMA | Cc (9) | 8.642 | 13.647 | 24.946 | 90.00 | 95.51 | 90.00 | -1921.460 eV | 0.29% | 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.