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) | 6.538 | 8.409 | 24.684 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.272 | 7.978 | 24.235 | 90.00 | 90.00 | 90.00 | -936.019 eV | 1.84% | Download CIF |
| MACE-OFF | P212121 (19) | 6.481 | 8.392 | 23.472 | 90.00 | 90.00 | 90.00 | -106628.247 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 6.549 | 8.369 | 24.768 | 90.00 | 90.00 | 90.00 | -930.553 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.229 | 8.075 | 24.422 | 90.00 | 90.00 | 90.00 | -935.969 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.428 | 8.433 | 23.497 | 90.00 | 90.00 | 90.00 | -106628.227 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.453 | 8.378 | 24.759 | 90.00 | 90.00 | 90.00 | -930.531 eV | 0.33% | 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.