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) | 14.528 | 6.913 | 12.645 | 90.00 | 107.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.242 | 7.196 | 12.452 | 90.00 | 107.52 | 90.00 | -851.314 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 14.442 | 6.965 | 12.320 | 90.00 | 105.40 | 90.00 | -97670.469 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 14.549 | 6.991 | 12.602 | 90.00 | 107.06 | 90.00 | -848.053 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.228 | 7.168 | 12.450 | 90.00 | 107.13 | 90.00 | -851.286 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.444 | 6.970 | 12.306 | 90.00 | 105.74 | 90.00 | -97670.457 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.581 | 7.069 | 12.489 | 90.00 | 106.56 | 90.00 | -848.008 eV | 0.70% | 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.