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 | P21/c (14) | 14.089 | 12.337 | 14.078 | 90.00 | 117.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.525 | 12.193 | 13.896 | 90.00 | 116.95 | 90.00 | -1473.639 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 13.603 | 12.071 | 13.738 | 90.00 | 119.14 | 90.00 | -149891.992 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 13.842 | 12.328 | 13.970 | 90.00 | 116.83 | 90.00 | -1466.051 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.604 | 12.177 | 14.058 | 90.00 | 118.52 | 90.00 | -1473.612 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.361 | 12.265 | 13.607 | 90.00 | 118.06 | 90.00 | -149891.974 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.741 | 12.433 | 14.057 | 90.00 | 118.50 | 90.00 | -1465.986 eV | 0.68% | 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.