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) | 12.070 | 15.128 | 15.450 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.391 | 14.905 | 14.926 | 90.00 | 90.00 | 90.00 | -2037.691 eV | 1.25% | Download CIF |
| MACE-OFF | Pbca (61) | 11.737 | 15.159 | 15.348 | 90.00 | 90.00 | 90.00 | -253376.227 kJ/mol | 0.60% | Download CIF |
| UMA Best | Pbca (61) | 12.072 | 15.131 | 15.453 | 90.00 | 90.00 | 90.00 | -2021.515 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.505 | 14.654 | 15.152 | 90.00 | 90.00 | 90.00 | -2037.688 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.320 | 14.609 | 15.459 | 90.00 | 90.00 | 90.00 | -253375.694 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.531 | 14.655 | 15.667 | 90.00 | 90.00 | 90.00 | -2021.083 eV | 1.39% | 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.