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 | P-1 (2) | 7.890 | 10.185 | 28.422 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.763 | 27.468 | 10.175 | 90.00 | 90.00 | 90.00 | -1503.392 eV | 39.25% | Download CIF |
| MACE-OFF | P21/c (14) | 7.455 | 28.169 | 9.861 | 90.00 | 90.00 | 90.00 | -162348.032 kJ/mol | 41.23% | Download CIF |
| UMA Best | P-1 (2) | 7.877 | 10.171 | 28.371 | 90.00 | 90.00 | 90.00 | -1496.776 eV | 0.08% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.411 | 27.551 | 10.568 | 90.00 | 90.00 | 90.00 | -1503.504 eV | 39.90% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.460 | 28.341 | 9.832 | 90.00 | 90.00 | 90.00 | -162347.942 kJ/mol | 41.52% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.675 | 28.391 | 9.976 | 90.00 | 90.00 | 90.00 | -1496.740 eV | 41.06% | 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.