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) | 11.861 | 15.883 | 6.750 | 90.00 | 102.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.875 | 14.109 | 6.961 | 90.00 | 101.38 | 90.00 | -791.097 eV | 2.50% | Download CIF |
| MACE-OFF | P21/c (14) | 11.692 | 15.513 | 6.496 | 90.00 | 104.15 | 90.00 | -97165.580 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 11.878 | 15.920 | 6.771 | 90.00 | 102.61 | 90.00 | -789.732 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.313 | 15.351 | 6.848 | 90.00 | 96.31 | 90.00 | -790.524 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.393 | 15.595 | 6.513 | 90.00 | 98.45 | 90.00 | -97165.521 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.680 | 16.024 | 6.841 | 90.00 | 99.18 | 90.00 | -789.715 eV | 0.93% | 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.