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 | Pc (7) | 6.805 | 17.104 | 7.449 | 90.00 | 120.06 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.698 | 16.792 | 7.484 | 90.00 | 119.64 | 90.00 | -492.600 eV | 0.68% | Download CIF |
| MACE-OFF | Pc (7) | 6.670 | 17.035 | 7.253 | 90.00 | 119.67 | 90.00 | -52907.160 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pc (7) | 6.803 | 17.115 | 7.447 | 90.00 | 120.07 | 90.00 | -490.516 eV | 0.02% | Download CIF |
| GAFF+MACE | Pc (7) | 6.694 | 16.781 | 8.571 | 90.00 | 128.91 | 90.00 | -492.520 eV | 3.92% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 6.605 | 16.971 | 8.767 | 90.00 | 130.87 | 90.00 | -52906.802 kJ/mol | 4.57% | Download CIF |
| GAFF+UMA | Pc (7) | 6.782 | 17.103 | 9.026 | 90.00 | 131.69 | 90.00 | -490.229 eV | 4.66% | 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.