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 (4) | 14.916 | 6.163 | 21.840 | 90.00 | 91.50 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.610 | 6.120 | 20.486 | 90.00 | 91.19 | 90.00 | -1353.877 eV | 1.52% | Download CIF |
| MACE-OFF | P21 (4) | 14.595 | 5.907 | 21.483 | 90.00 | 93.39 | 90.00 | -137712.034 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21 (4) | 14.892 | 6.151 | 21.793 | 90.00 | 91.50 | 90.00 | -1347.492 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 14.640 | 6.085 | 20.586 | 90.00 | 92.21 | 90.00 | -1353.804 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.680 | 5.785 | 21.764 | 90.00 | 94.34 | 90.00 | -137712.000 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 15.008 | 5.911 | 22.066 | 90.00 | 94.13 | 90.00 | -1347.405 eV | 1.20% | 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.