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 | Pbcn (60) | 16.720 | 14.805 | 13.766 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 16.104 | 14.618 | 13.551 | 90.00 | 90.00 | 90.00 | -2303.745 eV | 1.09% | Download CIF |
| MACE-OFF | Pbcn (60) | 16.386 | 14.662 | 13.228 | 90.00 | 90.00 | 90.00 | -229022.601 kJ/mol | 1.14% | Download CIF |
| UMA Best | Pbcn (60) | 16.690 | 14.834 | 13.434 | 90.00 | 90.00 | 90.00 | -2292.296 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbcn (60) | 16.072 | 14.570 | 13.587 | 90.00 | 90.00 | 90.00 | -2303.793 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 16.734 | 14.704 | 12.985 | 90.00 | 90.00 | 90.00 | -229022.313 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pbcn (60) | 16.821 | 14.768 | 13.388 | 90.00 | 90.00 | 90.00 | -2292.151 eV | 0.60% | 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.