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) | 12.204 | 10.848 | 7.296 | 90.00 | 124.95 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.103 | 11.071 | 7.528 | 90.00 | 120.61 | 90.00 | -534.004 eV | 1.42% | Download CIF |
| MACE-OFF | C2/c (15) | 12.522 | 10.966 | 7.245 | 90.00 | 124.60 | 90.00 | -81908.424 kJ/mol | 0.76% | Download CIF |
| UMA Best | C2/c (15) | 12.294 | 10.875 | 7.353 | 90.00 | 124.92 | 90.00 | -531.669 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.759 | 11.881 | 7.504 | 90.00 | 112.97 | 90.00 | -267.092 eV | 5.15% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.349 | 11.161 | 7.151 | 90.00 | 121.15 | 90.00 | -40954.214 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.426 | 10.765 | 7.510 | 90.00 | 126.02 | 90.00 | -265.833 eV | 1.02% | 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.