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) | 8.187 | 15.027 | 12.742 | 90.00 | 113.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.329 | 14.440 | 12.955 | 90.00 | 114.51 | 90.00 | -975.575 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 8.075 | 14.639 | 12.357 | 90.00 | 111.63 | 90.00 | -104111.676 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 8.189 | 15.031 | 12.743 | 90.00 | 113.69 | 90.00 | -970.979 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.297 | 14.420 | 13.020 | 90.00 | 114.62 | 90.00 | -975.577 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.077 | 14.506 | 12.396 | 90.00 | 111.65 | 90.00 | -104111.688 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.101 | 14.928 | 12.925 | 90.00 | 114.54 | 90.00 | -970.956 eV | 0.60% | 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.