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 | Pna21 (33) | 9.727 | 8.320 | 9.821 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.890 | 8.386 | 9.461 | 90.00 | 90.00 | 90.00 | -511.810 eV | 1.02% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 9.728 | 8.329 | 9.817 | 90.00 | 90.00 | 90.00 | -87666.669 kJ/mol | 0.03% | Download CIF |
| UMA | Pna21 (33) | 9.868 | 8.419 | 9.967 | 90.00 | 90.00 | 90.00 | -508.420 eV | 0.69% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.069 | 8.382 | 9.292 | 90.00 | 90.00 | 90.00 | -511.826 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.716 | 8.456 | 9.718 | 90.00 | 90.00 | 90.00 | -87666.678 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.687 | 8.472 | 10.251 | 90.00 | 90.00 | 90.00 | -508.403 eV | 1.10% | 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.