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 | P-1 (2) | 11.119 | 11.175 | 18.547 | 77.91 | 84.55 | 60.74 | - | - | Download CIF |
| MACE | P-1 (2) | 10.779 | 10.841 | 18.175 | 77.40 | 84.50 | 60.63 | -1288.517 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 10.881 | 10.904 | 18.191 | 77.84 | 84.59 | 60.49 | -134681.091 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 11.115 | 11.172 | 18.544 | 77.91 | 84.55 | 60.74 | -1282.058 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.767 | 10.874 | 18.155 | 77.16 | 84.09 | 60.65 | -1288.516 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.869 | 10.968 | 18.143 | 77.34 | 84.29 | 60.37 | -134681.078 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.005 | 11.177 | 18.369 | 96.90 | 95.85 | 119.34 | -1281.958 eV | 8.57% | 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.