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) | 10.085 | 11.302 | 13.269 | 80.76 | 78.81 | 82.30 | - | - | Download CIF |
| MACE | P-1 (2) | 10.261 | 11.231 | 12.798 | 80.81 | 81.17 | 83.17 | -954.880 eV | 1.29% | Download CIF |
| MACE-OFF | P-1 (2) | 9.662 | 11.309 | 13.461 | 74.63 | 83.62 | 86.31 | -111022.487 kJ/mol | 2.33% | Download CIF |
| UMA Best | P-1 (2) | 10.081 | 11.296 | 13.262 | 80.77 | 78.81 | 82.30 | -952.467 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.269 | 11.218 | 12.784 | 80.85 | 81.30 | 83.20 | -954.886 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.943 | 10.916 | 13.197 | 80.52 | 78.84 | 82.40 | -112023.358 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.095 | 11.184 | 13.223 | 80.80 | 78.95 | 82.46 | -952.437 eV | 0.28% | 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.