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) | 15.656 | 13.048 | 8.213 | 90.00 | 104.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.596 | 12.771 | 8.005 | 90.00 | 104.48 | 90.00 | -1134.371 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 15.243 | 12.815 | 8.039 | 90.00 | 103.11 | 90.00 | -120696.562 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 15.618 | 13.008 | 8.189 | 90.00 | 104.06 | 90.00 | -1129.566 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.459 | 12.834 | 8.061 | 90.00 | 103.60 | 90.00 | -1134.171 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.309 | 12.874 | 8.136 | 90.00 | 104.61 | 90.00 | -120696.411 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.514 | 13.004 | 8.234 | 90.00 | 104.78 | 90.00 | -1129.390 eV | 0.32% | 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.