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 | I41/a (88) | 14.117 | 14.117 | 19.881 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 13.961 | 13.961 | 19.470 | 90.00 | 90.00 | 90.00 | -2808.695 eV | 0.71% | Download CIF |
| MACE-OFF | I41/a (88) | 13.826 | 13.826 | 19.707 | 90.00 | 90.00 | 90.00 | -361895.683 kJ/mol | 0.83% | Download CIF |
| UMA Best | I41/a (88) | 14.169 | 14.169 | 19.660 | 90.00 | 90.00 | 90.00 | -2793.377 eV | 0.31% | Download CIF |
| GAFF+MACE | I41/a (88) | 13.911 | 13.911 | 19.613 | 90.00 | 90.00 | 90.00 | -2808.624 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 13.791 | 13.791 | 19.711 | 90.00 | 90.00 | 90.00 | -361895.454 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | I41/a (88) | 14.068 | 14.068 | 19.607 | 90.00 | 90.00 | 90.00 | -2792.834 eV | 0.35% | 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.