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 | Fdd2 (43) | 22.224 | 42.815 | 4.996 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 22.182 | 41.439 | 4.877 | 90.00 | 90.00 | 90.00 | -3111.036 eV | 0.96% | Download CIF |
| MACE-OFF Best | Fdd2 (43) | 22.219 | 42.195 | 4.963 | 90.00 | 90.00 | 90.00 | -364936.267 kJ/mol | 0.35% | Download CIF |
| UMA | Fdd2 (43) | 22.719 | 42.859 | 4.841 | 90.00 | 90.00 | 90.00 | -3106.470 eV | 0.90% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 22.786 | 41.265 | 4.791 | 90.00 | 90.00 | 90.00 | -3111.063 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 22.575 | 41.622 | 4.898 | 90.00 | 90.00 | 90.00 | -364936.540 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 22.764 | 42.502 | 4.881 | 90.00 | 90.00 | 90.00 | -3106.529 eV | 0.91% | 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.