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) | 12.080 | 14.827 | 13.731 | 90.00 | 114.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.931 | 14.722 | 13.451 | 90.00 | 114.53 | 90.00 | -1483.029 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 11.618 | 14.422 | 13.007 | 90.00 | 113.74 | 90.00 | -150325.655 kJ/mol | 2.09% | Download CIF |
| UMA Best | P21/c (14) | 11.982 | 14.776 | 13.572 | 90.00 | 114.67 | 90.00 | -1476.777 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.413 | 13.967 | 12.954 | 90.00 | 114.30 | 90.00 | -1484.152 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.633 | 14.651 | 13.110 | 90.00 | 115.04 | 90.00 | -150325.365 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.900 | 14.916 | 13.624 | 90.00 | 116.03 | 90.00 | -1476.858 eV | 0.58% | 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.