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) | 6.857 | 11.112 | 24.656 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.755 | 11.026 | 24.400 | 90.00 | 90.00 | 90.00 | -1249.397 eV | 0.55% | Download CIF |
| MACE-OFF | P212121 (19) | 6.709 | 11.039 | 23.266 | 90.00 | 90.00 | 90.00 | -133156.765 kJ/mol | 1.41% | Download CIF |
| UMA Best | P212121 (19) | 6.860 | 11.118 | 24.659 | 90.00 | 90.00 | 90.00 | -1243.555 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.521 | 11.033 | 25.252 | 90.00 | 90.00 | 90.00 | -1249.091 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.553 | 11.074 | 24.133 | 90.00 | 90.00 | 90.00 | -133156.526 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.604 | 11.070 | 25.239 | 90.00 | 90.00 | 90.00 | -1243.376 eV | 1.07% | 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.