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 | Pbcn (60) | 17.047 | 5.810 | 22.453 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 17.793 | 5.309 | 21.762 | 90.00 | 90.00 | 90.00 | -1405.028 eV | 2.68% | Download CIF |
| MACE-OFF | Pbcn (60) | 16.646 | 5.645 | 22.416 | 90.00 | 90.00 | 90.00 | -197275.457 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pbcn (60) | 17.047 | 5.812 | 22.466 | 90.00 | 90.00 | 90.00 | -1397.301 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 18.142 | 5.240 | 21.757 | 90.00 | 90.00 | 90.00 | -1405.018 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 17.789 | 5.408 | 21.652 | 90.00 | 90.00 | 90.00 | -197275.699 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | Pbcn (60) | 17.554 | 5.694 | 21.910 | 90.00 | 90.00 | 90.00 | -1397.117 eV | 1.23% | 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.