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) | 15.140 | 8.410 | 7.260 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.952 | 8.029 | 6.933 | 90.00 | 90.00 | 90.00 | -573.638 eV | 1.71% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.191 | 7.890 | 6.788 | 90.00 | 90.00 | 90.00 | -60420.686 kJ/mol | 2.17% | Download CIF |
| UMA | Pna21 (33) | 15.275 | 8.255 | 7.151 | 90.00 | 90.00 | 90.00 | -570.063 eV | 0.71% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.901 | 8.160 | 6.906 | 90.00 | 90.00 | 90.00 | -573.693 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.992 | 7.862 | 6.889 | 90.00 | 90.00 | 90.00 | -60420.635 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA Best | Pna21 (33) | 15.124 | 8.401 | 7.253 | 90.00 | 90.00 | 90.00 | -569.736 eV | 0.05% | 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.