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 | P21/c (14) | 10.085 | 16.279 | 15.086 | 90.00 | 119.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.802 | 16.230 | 14.988 | 90.00 | 119.21 | 90.00 | -1420.186 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 9.940 | 15.981 | 14.696 | 90.00 | 118.74 | 90.00 | -170207.474 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 10.071 | 16.258 | 15.069 | 90.00 | 119.36 | 90.00 | -1413.239 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.741 | 16.149 | 15.075 | 90.00 | 118.36 | 90.00 | -1420.197 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.920 | 15.878 | 14.761 | 90.00 | 118.18 | 90.00 | -170207.451 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.034 | 16.040 | 15.116 | 90.00 | 118.04 | 90.00 | -1413.084 eV | 0.49% | 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.