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) | 14.344 | 10.702 | 16.957 | 90.00 | 125.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.194 | 10.248 | 16.470 | 90.00 | 124.66 | 90.00 | -1424.136 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 13.955 | 10.336 | 16.434 | 90.00 | 123.98 | 90.00 | -148161.764 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 14.291 | 10.593 | 16.883 | 90.00 | 124.96 | 90.00 | -1417.915 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.105 | 10.301 | 16.320 | 90.00 | 124.68 | 90.00 | -1424.171 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.851 | 10.333 | 16.449 | 90.00 | 123.77 | 90.00 | -148161.793 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.151 | 10.590 | 16.686 | 90.00 | 124.81 | 90.00 | -1417.974 eV | 0.70% | 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.