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) | 7.870 | 8.048 | 11.469 | 94.77 | 92.86 | 95.97 | - | - | Download CIF |
| MACE | P-1 (2) | 7.807 | 7.947 | 11.280 | 93.88 | 95.19 | 95.47 | -496.421 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 7.533 | 7.771 | 11.678 | 98.46 | 90.98 | 90.95 | -61910.736 kJ/mol | 2.57% | Download CIF |
| UMA Best | P-1 (2) | 7.896 | 7.988 | 11.525 | 95.25 | 92.79 | 95.92 | -495.022 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.769 | 8.278 | 10.971 | 93.10 | 94.61 | 96.53 | -496.428 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.818 | 7.854 | 11.107 | 81.71 | 88.97 | 88.49 | -61910.734 kJ/mol | 3.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.946 | 8.463 | 10.792 | 90.24 | 93.86 | 98.18 | -494.967 eV | 2.72% | 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.