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) | 8.171 | 10.351 | 10.965 | 90.00 | 97.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.083 | 10.204 | 11.062 | 90.00 | 99.92 | 90.00 | -581.859 eV | 0.83% | Download CIF |
| MACE-OFF | P21 (4) | 8.176 | 10.484 | 10.776 | 90.00 | 99.53 | 90.00 | -82443.700 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21 (4) | 8.178 | 10.361 | 10.982 | 90.00 | 97.08 | 90.00 | -579.632 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 8.051 | 10.086 | 11.228 | 90.00 | 101.48 | 90.00 | -581.862 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.273 | 9.972 | 11.018 | 90.00 | 104.31 | 90.00 | -82443.606 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21 (4) | 8.336 | 9.989 | 11.357 | 90.00 | 103.28 | 90.00 | -579.507 eV | 2.09% | 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.