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) | 8.340 | 11.150 | 8.538 | 90.00 | 106.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.133 | 10.701 | 8.493 | 90.00 | 105.90 | 90.00 | -514.493 eV | 1.26% | Download CIF |
| MACE-OFF | P21 (4) | 8.253 | 10.864 | 8.387 | 90.00 | 106.97 | 90.00 | -57291.520 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 8.344 | 11.155 | 8.542 | 90.00 | 106.79 | 90.00 | -511.878 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.968 | 10.679 | 8.660 | 90.00 | 105.39 | 90.00 | -514.500 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.844 | 11.484 | 8.448 | 90.00 | 105.06 | 90.00 | -57291.432 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21 (4) | 7.978 | 11.550 | 8.554 | 90.00 | 105.65 | 90.00 | -511.809 eV | 1.46% | 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.