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) | 8.977 | 14.379 | 12.041 | 90.00 | 125.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.880 | 14.076 | 11.845 | 90.00 | 123.61 | 90.00 | -854.305 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 8.833 | 14.301 | 11.858 | 90.00 | 126.35 | 90.00 | -103590.031 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 8.957 | 14.511 | 11.976 | 90.00 | 124.72 | 90.00 | -850.398 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.874 | 14.052 | 11.930 | 90.00 | 124.18 | 90.00 | -854.258 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.970 | 14.267 | 11.666 | 90.00 | 126.74 | 90.00 | -103589.996 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.101 | 14.038 | 12.324 | 90.00 | 125.29 | 90.00 | -850.000 eV | 1.03% | 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.