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) | 16.336 | 11.955 | 9.550 | 90.00 | 97.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.134 | 11.572 | 9.446 | 90.00 | 98.06 | 90.00 | -1231.637 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 16.047 | 11.845 | 9.346 | 90.00 | 97.14 | 90.00 | -151595.442 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 16.341 | 11.957 | 9.553 | 90.00 | 97.49 | 90.00 | -1228.841 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.072 | 11.577 | 9.401 | 90.00 | 96.79 | 90.00 | -1231.663 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.126 | 11.616 | 9.427 | 90.00 | 96.06 | 90.00 | -151595.415 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.257 | 11.789 | 9.610 | 90.00 | 96.45 | 90.00 | -1228.776 eV | 0.51% | 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.