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) | 6.233 | 21.640 | 15.057 | 90.00 | 112.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.062 | 21.355 | 14.482 | 90.00 | 106.67 | 90.00 | -1248.621 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 6.089 | 21.099 | 15.022 | 90.00 | 113.02 | 90.00 | -133154.312 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 6.212 | 21.585 | 15.008 | 90.00 | 112.06 | 90.00 | -1243.689 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.145 | 21.211 | 14.389 | 90.00 | 107.41 | 90.00 | -1248.614 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.163 | 20.771 | 14.886 | 90.00 | 111.46 | 90.00 | -133154.210 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.276 | 20.934 | 14.928 | 90.00 | 111.29 | 90.00 | -1243.648 eV | 0.87% | 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.