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) | 6.927 | 10.859 | 9.822 | 90.00 | 97.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.491 | 10.672 | 10.190 | 90.00 | 106.34 | 90.00 | -490.911 eV | 2.73% | Download CIF |
| MACE-OFF | P21 (4) | 6.482 | 9.326 | 9.736 | 90.00 | 98.27 | 90.00 | -53436.260 kJ/mol | 3.60% | Download CIF |
| UMA | P21 (4) | 6.826 | 10.840 | 10.143 | 90.00 | 103.30 | 90.00 | -488.310 eV | 1.31% | Download CIF |
| GAFF+MACE | P21 (4) | 6.404 | 11.081 | 10.440 | 90.00 | 106.52 | 90.00 | -491.145 eV | 3.44% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.542 | 10.596 | 10.092 | 90.00 | 103.06 | 90.00 | -54067.616 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA Best | P21 (4) | 6.814 | 10.825 | 10.073 | 90.00 | 102.76 | 90.00 | -488.325 eV | 1.19% | 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.