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 | C2/c (15) | 13.818 | 7.896 | 30.718 | 90.00 | 96.52 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.568 | 7.745 | 30.259 | 90.00 | 95.88 | 90.00 | -2163.619 eV | 0.93% | Download CIF |
| MACE-OFF | C2/c (15) | 13.706 | 8.000 | 29.516 | 90.00 | 94.35 | 90.00 | -308579.862 kJ/mol | 1.21% | Download CIF |
| UMA Best | C2/c (15) | 13.840 | 7.911 | 30.784 | 90.00 | 96.55 | 90.00 | -2154.826 eV | 0.10% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.934 | 7.717 | 29.367 | 90.00 | 99.63 | 90.00 | -2163.032 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.114 | 8.004 | 28.941 | 90.00 | 101.50 | 90.00 | -308579.388 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.386 | 8.005 | 29.851 | 90.00 | 101.03 | 90.00 | -2154.390 eV | 1.80% | 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.