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 | P21/c (14) | 5.751 | 10.176 | 11.775 | 90.00 | 100.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.755 | 10.012 | 11.788 | 90.00 | 100.45 | 90.00 | -459.519 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 5.946 | 9.335 | 11.636 | 90.00 | 100.32 | 90.00 | -71743.150 kJ/mol | 2.17% | Download CIF |
| UMA Best | P21/c (14) | 5.750 | 10.169 | 11.749 | 90.00 | 100.41 | 90.00 | -458.497 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.150 | 9.373 | 11.855 | 90.00 | 101.74 | 90.00 | -459.592 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.966 | 9.297 | 11.651 | 90.00 | 100.71 | 90.00 | -71743.154 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.876 | 9.886 | 11.852 | 90.00 | 101.49 | 90.00 | -458.469 eV | 1.02% | 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.