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) | 15.361 | 6.834 | 17.663 | 90.00 | 106.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.756 | 6.554 | 17.798 | 90.00 | 110.89 | 90.00 | -1182.093 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 14.731 | 6.735 | 17.423 | 90.00 | 105.15 | 90.00 | -119075.311 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 15.364 | 6.837 | 17.669 | 90.00 | 106.18 | 90.00 | -1176.438 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.545 | 6.698 | 17.549 | 90.00 | 108.72 | 90.00 | -1181.900 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.623 | 6.849 | 17.213 | 90.00 | 104.49 | 90.00 | -119075.315 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.280 | 7.013 | 17.615 | 90.00 | 105.32 | 90.00 | -1176.203 eV | 0.65% | 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.