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 | P-1 (2) | 8.959 | 15.313 | 16.136 | 90.00 | 101.30 | 90.00 | - | - | Download CIF |
| MACE | P-1 (2) | 8.404 | 14.521 | 15.204 | 90.01 | 93.60 | 90.00 | -1408.751 eV | 3.57% | Download CIF |
| MACE-OFF | P-1 (2) | 8.746 | 15.075 | 15.323 | 89.73 | 80.97 | 89.97 | -173953.176 kJ/mol | 3.41% | Download CIF |
| UMA Best | P-1 (2) | 8.957 | 15.311 | 16.114 | 90.00 | 101.32 | 90.00 | -1396.242 eV | 0.03% | Download CIF |
| GAFF+MACE | P2/c (13) | 8.405 | 14.516 | 15.177 | 90.00 | 93.75 | 90.00 | -1408.758 eV | 3.59% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 8.721 | 15.224 | 15.213 | 90.00 | 99.36 | 90.00 | -173953.100 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P2/c (13) | 8.904 | 15.263 | 15.706 | 90.00 | 101.20 | 90.00 | -1396.059 eV | 0.61% | 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.