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) | 7.570 | 12.710 | 10.300 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 8.046 | 12.054 | 8.366 | 90.00 | 90.00 | 90.00 | -452.097 eV | 5.04% | Download CIF |
| MACE-OFF | Pbcn (60) | 6.427 | 11.851 | 10.182 | 90.00 | 90.00 | 90.00 | -61665.403 kJ/mol | 3.83% | Download CIF |
| UMA Best | Pbcn (60) | 7.557 | 12.672 | 10.303 | 90.00 | 90.00 | 90.00 | -642.663 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.807 | 7.560 | 11.685 | 90.00 | 90.02 | 90.00 | -647.365 eV | 16.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.191 | 7.281 | 12.387 | 90.00 | 90.87 | 90.00 | -62387.202 kJ/mol | 16.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.390 | 7.427 | 12.581 | 90.00 | 90.65 | 90.00 | -642.495 eV | 16.89% | 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.