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) | 7.176 | 12.549 | 9.410 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.226 | 12.342 | 9.152 | 90.00 | 90.00 | 90.00 | -561.861 eV | 0.85% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.165 | 12.366 | 9.083 | 90.00 | 90.00 | 90.00 | -66193.478 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pna21 (33) | 7.184 | 12.581 | 9.426 | 90.00 | 90.00 | 90.00 | -560.556 eV | 0.09% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.315 | 12.323 | 9.136 | 90.00 | 90.00 | 90.00 | -561.752 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.156 | 12.411 | 9.372 | 90.00 | 90.00 | 90.00 | -66192.802 kJ/mol | 0.30% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.379 | 12.451 | 9.359 | 90.00 | 90.00 | 90.00 | -560.100 eV | 0.69% | 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.