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) | 8.557 | 14.469 | 21.684 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.355 | 14.175 | 21.923 | 90.00 | 90.00 | 90.00 | -1789.884 eV | 0.92% | Download CIF |
| MACE-OFF | P212121 (19) | 8.429 | 14.195 | 21.401 | 90.00 | 90.00 | 90.00 | -203836.600 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 8.559 | 14.471 | 21.690 | 90.00 | 90.00 | 90.00 | -1783.268 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.302 | 14.203 | 21.992 | 90.00 | 90.00 | 90.00 | -1789.893 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.222 | 14.367 | 21.550 | 90.00 | 90.00 | 90.00 | -203836.576 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.351 | 14.581 | 21.871 | 90.00 | 90.00 | 90.00 | -1783.145 eV | 0.67% | 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.