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) | 8.677 | 9.045 | 29.148 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.543 | 8.797 | 28.052 | 90.00 | 90.00 | 90.00 | -1545.085 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 8.469 | 8.904 | 28.563 | 90.00 | 90.00 | 90.00 | -150591.339 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 8.673 | 9.044 | 29.142 | 90.00 | 90.00 | 90.00 | -1539.888 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.471 | 8.629 | 28.507 | 90.00 | 90.00 | 90.00 | -1545.119 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.396 | 8.690 | 29.080 | 90.00 | 90.00 | 90.00 | -150591.250 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.562 | 8.870 | 29.709 | 90.00 | 90.00 | 90.00 | -1539.569 eV | 0.86% | 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.