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 | P212121 (19) | 5.861 | 8.708 | 28.725 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.485 | 8.833 | 29.155 | 90.00 | 90.00 | 90.00 | -970.292 eV | 1.56% | Download CIF |
| MACE-OFF | P212121 (19) | 5.665 | 8.486 | 28.700 | 90.00 | 90.00 | 90.00 | -118340.236 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 5.864 | 8.710 | 28.751 | 90.00 | 90.00 | 90.00 | -968.270 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.792 | 8.417 | 29.013 | 90.00 | 90.00 | 90.00 | -970.199 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.663 | 8.360 | 28.889 | 90.00 | 90.00 | 90.00 | -118340.230 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.838 | 8.499 | 29.081 | 90.00 | 90.00 | 90.00 | -968.154 eV | 0.67% | 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.