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) | 7.129 | 12.058 | 25.978 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.030 | 11.907 | 25.112 | 90.00 | 90.00 | 90.00 | -1514.568 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 6.940 | 11.810 | 25.479 | 90.00 | 90.00 | 90.00 | -166545.777 kJ/mol | 1.11% | Download CIF |
| UMA Best | P212121 (19) | 7.120 | 12.045 | 25.968 | 90.00 | 90.00 | 90.00 | -1503.032 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.024 | 11.912 | 25.069 | 90.00 | 90.00 | 90.00 | -1514.573 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.950 | 11.834 | 25.412 | 90.00 | 90.00 | 90.00 | -166545.680 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.080 | 11.992 | 25.841 | 90.00 | 90.00 | 90.00 | -1502.952 eV | 0.30% | 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.