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) | 10.300 | 5.983 | 15.142 | 90.00 | 131.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.801 | 5.231 | 15.690 | 90.00 | 130.04 | 90.00 | -438.634 eV | 3.68% | Download CIF |
| MACE-OFF | P21/c (14) | 10.224 | 5.876 | 15.081 | 90.00 | 131.79 | 90.00 | -76657.888 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 10.385 | 6.050 | 15.127 | 90.00 | 131.96 | 90.00 | -433.766 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.889 | 5.047 | 15.899 | 90.00 | 130.07 | 90.00 | -438.632 eV | 4.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.866 | 4.954 | 15.459 | 90.00 | 131.05 | 90.00 | -76658.002 kJ/mol | 4.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.016 | 5.785 | 15.131 | 90.00 | 133.00 | 90.00 | -433.734 eV | 1.82% | 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.