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) | 34.373 | 8.772 | 13.666 | 90.00 | 111.85 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 34.366 | 8.674 | 13.315 | 90.00 | 112.15 | 90.00 | -2657.889 eV | 0.64% | Download CIF |
| MACE-OFF | C2/c (15) | 34.204 | 8.770 | 13.218 | 90.00 | 111.32 | 90.00 | -303141.679 kJ/mol | 0.68% | Download CIF |
| UMA Best | C2/c (15) | 34.649 | 8.758 | 13.755 | 90.00 | 112.18 | 90.00 | -2646.849 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 34.333 | 8.710 | 13.196 | 90.00 | 111.89 | 90.00 | -2657.709 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 34.095 | 8.747 | 13.165 | 90.00 | 111.46 | 90.00 | -303141.733 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 34.723 | 8.732 | 13.802 | 90.00 | 112.79 | 90.00 | -2646.637 eV | 0.50% | 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.