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 | Pbca (61) | 8.774 | 11.828 | 21.467 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.409 | 11.245 | 21.329 | 90.00 | 90.00 | 90.00 | -1413.652 eV | 1.62% | Download CIF |
| MACE-OFF | Pbca (61) | 8.480 | 11.728 | 22.068 | 90.00 | 90.00 | 90.00 | -205319.169 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 8.777 | 11.842 | 21.482 | 90.00 | 90.00 | 90.00 | -1413.160 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.664 | 18.133 | 12.842 | 90.00 | 90.00 | 90.00 | -1407.519 eV | 17.27% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.441 | 11.804 | 21.907 | 90.00 | 90.00 | 90.00 | -205319.082 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.201 | 11.991 | 20.800 | 90.00 | 90.00 | 90.00 | -1412.521 eV | 1.56% | 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.