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) | 8.127 | 16.268 | 16.723 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.642 | 16.080 | 16.767 | 90.00 | 90.00 | 90.00 | -1433.014 eV | 1.23% | Download CIF |
| MACE-OFF | P212121 (19) | 7.922 | 16.121 | 16.359 | 90.00 | 90.00 | 90.00 | -158103.548 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 8.115 | 16.257 | 16.697 | 90.00 | 90.00 | 90.00 | -1427.421 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.597 | 15.839 | 17.034 | 90.00 | 90.00 | 90.00 | -1433.113 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.900 | 16.124 | 16.325 | 90.00 | 90.00 | 90.00 | -158103.575 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.082 | 16.273 | 16.610 | 90.00 | 90.00 | 90.00 | -1427.303 eV | 0.21% | 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.