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) | 7.955 | 9.879 | 16.453 | 90.00 | 105.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.373 | 9.660 | 15.918 | 90.00 | 104.30 | 90.00 | -795.270 eV | 2.22% | Download CIF |
| MACE-OFF | P21/c (14) | 7.769 | 9.543 | 15.961 | 90.00 | 106.63 | 90.00 | -87198.372 kJ/mol | 1.59% | Download CIF |
| UMA | P21/c (14) | 7.806 | 9.753 | 16.226 | 90.00 | 105.09 | 90.00 | -789.246 eV | 0.77% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.398 | 9.683 | 15.984 | 90.00 | 105.17 | 90.00 | -795.093 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.828 | 9.604 | 15.845 | 90.00 | 107.19 | 90.00 | -87198.344 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.840 | 9.830 | 16.193 | 90.00 | 105.19 | 90.00 | -789.227 eV | 0.59% | 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.