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) | 10.262 | 11.231 | 12.796 | 80.81 | 81.20 | 83.17 | -954.881 eV | 1.30% | Download CIF |
| MACE-OFF | P-1 (2) | 9.662 | 11.309 | 13.461 | 74.63 | 83.62 | 86.31 | -111022.488 kJ/mol | 2.33% | Download CIF |
| UMA Best | P-1 (2) | 10.081 | 11.295 | 13.262 | 80.77 | 78.81 | 82.30 | -952.467 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.269 | 11.215 | 12.795 | 80.78 | 81.22 | 83.25 | -954.882 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.941 | 10.915 | 13.198 | 80.48 | 78.92 | 82.34 | -112023.359 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.109 | 11.136 | 13.218 | 80.69 | 79.07 | 82.48 | -952.442 eV | 0.40% | 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.