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 | P2/c (13) | 5.043 | 9.256 | 11.506 | 90.00 | 102.84 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 5.014 | 9.246 | 11.370 | 90.00 | 101.07 | 90.00 | -368.339 eV | 0.47% | Download CIF |
| MACE-OFF | P2/c (13) | 4.944 | 8.924 | 11.326 | 90.00 | 104.00 | 90.00 | -38380.840 kJ/mol | 1.29% | Download CIF |
| UMA Best | P2/c (13) | 5.046 | 9.263 | 11.519 | 90.00 | 102.95 | 90.00 | -366.996 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.153 | 9.041 | 11.131 | 94.51 | 97.26 | 96.22 | -368.282 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.955 | 9.191 | 10.795 | 89.76 | 78.85 | 88.18 | -38380.876 kJ/mol | 3.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.130 | 9.201 | 11.290 | 90.82 | 102.54 | 90.10 | -366.999 eV | 0.81% | 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.