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) | 8.835 | 10.998 | 11.711 | 87.34 | 84.72 | 71.03 | - | - | Download CIF |
| MACE | P-1 (2) | 8.687 | 11.117 | 11.434 | 83.67 | 84.63 | 73.44 | -736.890 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 8.589 | 10.877 | 11.516 | 87.19 | 85.18 | 70.22 | -86095.198 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 8.839 | 11.006 | 11.714 | 87.34 | 84.72 | 71.01 | -733.509 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.684 | 11.181 | 11.226 | 83.21 | 75.57 | 84.55 | -736.946 eV | 3.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.601 | 10.831 | 11.548 | 87.03 | 84.95 | 69.03 | -86095.196 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.815 | 11.013 | 11.735 | 86.84 | 84.68 | 69.16 | -733.493 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.