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 | P-1 (2) | 11.327 | 15.642 | 17.847 | 90.24 | 97.71 | 92.11 | - | - | Download CIF |
| MACE | P-1 (2) | 11.273 | 15.448 | 17.301 | 88.83 | 81.77 | 87.78 | -2032.745 eV | 2.80% | Download CIF |
| MACE-OFF | P-1 (2) | 11.244 | 15.459 | 17.300 | 89.76 | 81.47 | 88.48 | -226964.062 kJ/mol | 2.71% | Download CIF |
| UMA Best | P-1 (2) | 11.330 | 15.647 | 17.850 | 90.23 | 97.72 | 92.11 | -2023.798 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.263 | 15.634 | 17.063 | 89.67 | 81.41 | 86.64 | -2032.388 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.275 | 15.603 | 17.082 | 90.33 | 98.30 | 93.71 | -226963.805 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.373 | 15.915 | 17.339 | 90.77 | 98.18 | 94.45 | -2023.534 eV | 1.14% | 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.