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) | 32.613 | 7.189 | 16.767 | 90.00 | 92.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 32.161 | 7.037 | 16.521 | 90.00 | 92.03 | 90.00 | -2611.944 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 32.341 | 6.766 | 16.653 | 90.00 | 92.66 | 90.00 | -287529.126 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 32.638 | 7.028 | 16.845 | 90.00 | 92.59 | 90.00 | -2601.758 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 33.346 | 6.908 | 16.256 | 90.00 | 92.20 | 90.00 | -2611.733 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 32.621 | 6.694 | 16.597 | 90.00 | 92.81 | 90.00 | -287528.599 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 32.390 | 7.236 | 16.514 | 90.00 | 92.51 | 90.00 | -2601.137 eV | 0.48% | 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.