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) | 8.518 | 6.035 | 14.592 | 90.00 | 123.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.558 | 6.094 | 14.664 | 90.00 | 124.11 | 90.00 | -422.825 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 8.229 | 6.104 | 14.033 | 90.00 | 121.70 | 90.00 | -53605.526 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 8.534 | 6.055 | 14.683 | 90.00 | 123.66 | 90.00 | -420.853 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.628 | 6.149 | 14.633 | 90.00 | 124.76 | 90.00 | -422.831 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.046 | 6.143 | 14.118 | 90.00 | 120.73 | 90.00 | -53605.533 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.307 | 6.070 | 15.138 | 90.00 | 122.71 | 90.00 | -420.854 eV | 1.20% | 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.