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) | 5.522 | 31.930 | 6.390 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.675 | 32.103 | 6.347 | 90.00 | 90.00 | 90.00 | -757.004 eV | 0.66% | Download CIF |
| MACE-OFF | Pbca (61) | 5.391 | 32.072 | 6.218 | 90.00 | 90.00 | 90.00 | -120433.073 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pbca (61) | 5.584 | 32.254 | 6.463 | 90.00 | 90.00 | 90.00 | -746.818 eV | 0.54% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.800 | 31.113 | 6.339 | 90.00 | 90.00 | 90.00 | -756.823 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.560 | 30.221 | 6.339 | 90.00 | 90.00 | 90.00 | -120432.915 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.705 | 30.822 | 6.617 | 90.00 | 90.00 | 90.00 | -746.559 eV | 1.72% | 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.