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 | P-1 (2) | 8.787 | 11.211 | 11.675 | 74.12 | 71.16 | 87.57 | - | - | Download CIF |
| MACE | P-1 (2) | 8.769 | 10.952 | 11.555 | 74.15 | 70.28 | 87.61 | -693.539 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 8.530 | 10.597 | 11.371 | 74.55 | 72.37 | 87.35 | -76780.650 kJ/mol | 2.01% | Download CIF |
| UMA Best | P-1 (2) | 8.743 | 11.102 | 11.647 | 74.19 | 71.60 | 87.63 | -690.762 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.686 | 10.539 | 11.573 | 77.53 | 69.94 | 89.62 | -693.420 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.605 | 10.514 | 11.567 | 74.14 | 70.70 | 86.65 | -76780.631 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.718 | 10.822 | 11.726 | 74.44 | 70.37 | 87.00 | -690.702 eV | 0.94% | 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.