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) | 7.102 | 12.367 | 11.694 | 90.00 | 116.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.945 | 11.972 | 11.475 | 90.00 | 118.10 | 90.00 | -617.701 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 6.979 | 11.895 | 11.887 | 90.00 | 116.40 | 90.00 | -94795.253 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 7.151 | 12.447 | 11.771 | 90.00 | 116.90 | 90.00 | -615.013 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.028 | 11.922 | 11.436 | 90.00 | 119.10 | 90.00 | -617.709 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.013 | 11.860 | 11.894 | 90.00 | 116.59 | 90.00 | -94795.247 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.450 | 12.302 | 11.746 | 90.00 | 119.34 | 90.00 | -615.002 eV | 1.21% | 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.