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) | 8.592 | 15.120 | 15.299 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.250 | 14.168 | 15.834 | 90.00 | 90.00 | 90.00 | -1318.727 eV | 2.30% | Download CIF |
| MACE-OFF | P212121 (19) | 8.295 | 14.465 | 15.172 | 90.00 | 90.00 | 90.00 | -133563.701 kJ/mol | 1.44% | Download CIF |
| UMA Best | P212121 (19) | 8.499 | 14.954 | 15.284 | 90.00 | 90.00 | 90.00 | -1313.239 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.513 | 13.844 | 15.510 | 90.00 | 90.00 | 90.00 | -1318.778 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.533 | 13.609 | 15.460 | 90.00 | 90.00 | 90.00 | -133563.758 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.690 | 13.907 | 15.591 | 90.00 | 90.00 | 90.00 | -1313.206 eV | 1.84% | 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.