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) | 7.656 | 28.680 | 8.258 | 90.00 | 108.05 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.670 | 28.060 | 7.983 | 90.00 | 105.72 | 90.00 | -1178.182 eV | 1.16% | Download CIF |
| MACE-OFF | P21 (4) | 7.546 | 28.128 | 8.239 | 90.00 | 108.03 | 90.00 | -138837.961 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21 (4) | 7.672 | 28.810 | 8.249 | 90.00 | 107.80 | 90.00 | -1172.409 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 7.749 | 27.589 | 7.982 | 90.00 | 105.11 | 90.00 | -1178.386 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.496 | 27.162 | 8.450 | 90.00 | 105.59 | 90.00 | -138837.993 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21 (4) | 7.661 | 27.783 | 8.476 | 90.00 | 105.65 | 90.00 | -1172.236 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.