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) | 11.340 | 8.738 | 26.956 | 90.00 | 113.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.131 | 8.584 | 26.680 | 90.00 | 114.08 | 90.00 | -1625.425 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 11.020 | 8.628 | 26.092 | 90.00 | 113.82 | 90.00 | -182884.705 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 11.335 | 8.745 | 26.763 | 90.00 | 114.25 | 90.00 | -1619.154 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.969 | 8.757 | 26.036 | 90.00 | 111.45 | 90.00 | -1624.573 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.964 | 8.784 | 25.841 | 90.00 | 111.33 | 90.00 | -182884.106 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.098 | 8.867 | 26.138 | 90.00 | 111.76 | 90.00 | -1618.342 eV | 1.31% | 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.