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) | 29.852 | 14.008 | 5.359 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 29.427 | 13.676 | 5.277 | 90.00 | 90.00 | 90.00 | -1531.577 eV | 0.88% | Download CIF |
| MACE-OFF | Pna21 (33) | 29.112 | 13.929 | 5.038 | 90.00 | 90.00 | 90.00 | -154450.714 kJ/mol | 1.50% | Download CIF |
| UMA Best | Pna21 (33) | 29.857 | 13.978 | 5.307 | 90.00 | 90.00 | 90.00 | -1523.837 eV | 0.20% | Download CIF |
| GAFF+MACE | Pna21 (33) | 29.023 | 13.826 | 5.251 | 90.00 | 90.00 | 90.00 | -1531.602 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 28.812 | 14.082 | 5.026 | 90.00 | 90.00 | 90.00 | -154450.751 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | Pna21 (33) | 29.140 | 14.245 | 5.210 | 90.00 | 90.00 | 90.00 | -1523.819 eV | 1.14% | 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.