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) | 12.018 | 19.517 | 8.606 | 90.00 | 109.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.778 | 19.500 | 7.924 | 90.00 | 107.99 | 90.00 | -1211.526 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 11.647 | 18.740 | 8.167 | 90.00 | 108.71 | 90.00 | -141260.837 kJ/mol | 2.14% | Download CIF |
| UMA | P21/c (14) | 12.015 | 19.320 | 8.323 | 90.00 | 109.72 | 90.00 | -1208.921 eV | 0.74% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.786 | 19.517 | 7.834 | 90.00 | 107.45 | 90.00 | -1211.550 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.632 | 18.747 | 8.116 | 90.00 | 108.26 | 90.00 | -141260.843 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.956 | 19.478 | 8.330 | 90.00 | 109.15 | 90.00 | -1208.776 eV | 0.73% | 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.