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/c (14) | 15.159 | 10.641 | 7.723 | 90.00 | 103.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.902 | 11.320 | 7.042 | 90.00 | 98.68 | 90.00 | -772.304 eV | 3.24% | Download CIF |
| MACE-OFF | P21/c (14) | 15.185 | 10.724 | 7.355 | 90.00 | 102.02 | 90.00 | -103346.979 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 15.187 | 10.709 | 7.753 | 90.00 | 103.30 | 90.00 | -769.976 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.925 | 11.350 | 7.005 | 90.00 | 98.83 | 90.00 | -772.301 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.224 | 10.482 | 7.588 | 90.00 | 103.73 | 90.00 | -103346.869 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.239 | 10.450 | 7.941 | 90.00 | 103.95 | 90.00 | -769.881 eV | 0.92% | 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.