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) | 7.508 | 13.275 | 11.759 | 90.00 | 97.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.420 | 13.264 | 11.698 | 90.00 | 98.47 | 90.00 | -764.416 eV | 0.38% | Download CIF |
| MACE-OFF | P21 (4) | 7.445 | 12.540 | 11.617 | 90.00 | 95.59 | 90.00 | -96295.213 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21 (4) | 7.511 | 13.275 | 11.760 | 90.00 | 97.58 | 90.00 | -760.430 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.361 | 13.974 | 11.003 | 90.00 | 96.19 | 90.00 | -764.357 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.414 | 13.896 | 10.796 | 90.00 | 94.89 | 90.00 | -96295.044 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21 (4) | 7.502 | 13.259 | 11.747 | 90.00 | 97.61 | 90.00 | -760.419 eV | 0.05% | 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.