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 (4) | 6.999 | 12.213 | 19.745 | 90.00 | 91.05 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.166 | 11.762 | 19.364 | 90.00 | 90.17 | 90.00 | -1146.876 eV | 1.42% | Download CIF |
| MACE-OFF | P21 (4) | 6.919 | 12.037 | 19.746 | 90.00 | 90.89 | 90.00 | -143279.448 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21 (4) | 7.012 | 12.230 | 19.779 | 90.00 | 91.06 | 90.00 | -1143.852 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 7.105 | 11.799 | 19.201 | 90.00 | 91.01 | 90.00 | -1146.882 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.864 | 12.127 | 19.736 | 90.00 | 91.26 | 90.00 | -143279.415 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P21 (4) | 6.998 | 12.350 | 19.753 | 90.00 | 91.46 | 90.00 | -1143.777 eV | 0.23% | 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.