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) | 12.131 | 10.446 | 15.714 | 90.00 | 95.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.841 | 10.372 | 15.591 | 90.00 | 95.40 | 90.00 | -1350.251 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 11.816 | 10.327 | 15.341 | 90.00 | 96.22 | 90.00 | -137329.772 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 12.134 | 10.451 | 15.719 | 90.00 | 95.95 | 90.00 | -1345.796 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 11.805 | 10.463 | 15.468 | 90.00 | 96.01 | 90.00 | -1350.211 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.831 | 10.440 | 15.301 | 90.00 | 96.09 | 90.00 | -137329.671 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21 (4) | 12.198 | 10.555 | 15.600 | 90.00 | 96.45 | 90.00 | -1345.604 eV | 0.43% | 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.