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) | 14.803 | 7.991 | 16.100 | 90.00 | 121.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.588 | 7.912 | 15.763 | 90.00 | 120.65 | 90.00 | -1147.985 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 14.669 | 7.778 | 15.782 | 90.00 | 121.56 | 90.00 | -130642.584 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 14.821 | 7.917 | 16.096 | 90.00 | 121.23 | 90.00 | -1143.621 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.603 | 7.910 | 15.805 | 90.00 | 120.93 | 90.00 | -1147.980 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.697 | 7.794 | 15.842 | 90.00 | 121.58 | 90.00 | -130642.546 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.776 | 7.886 | 16.106 | 90.00 | 120.72 | 90.00 | -1143.545 eV | 0.28% | 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.