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) | 8.687 | 11.048 | 8.204 | 90.00 | 115.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.633 | 11.375 | 8.587 | 90.00 | 114.41 | 90.00 | -465.081 eV | 3.40% | Download CIF |
| MACE-OFF | P21/c (14) | 8.822 | 10.266 | 8.447 | 90.00 | 117.33 | 90.00 | -53714.976 kJ/mol | 2.10% | Download CIF |
| UMA Best | P21/c (14) | 8.688 | 11.044 | 8.209 | 90.00 | 115.61 | 90.00 | -464.475 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.864 | 11.368 | 8.334 | 90.00 | 114.31 | 90.00 | -465.045 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.237 | 11.196 | 8.041 | 90.00 | 113.46 | 90.00 | -53714.571 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.557 | 10.874 | 8.548 | 90.00 | 117.79 | 90.00 | -464.175 eV | 1.41% | 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.