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) | 10.241 | 10.248 | 13.994 | 82.24 | 82.22 | 87.20 | - | - | Download CIF |
| MACE | P-1 (2) | 10.011 | 10.012 | 13.828 | 80.27 | 81.77 | 85.59 | -959.909 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 9.901 | 9.960 | 13.640 | 83.04 | 81.76 | 87.74 | -98042.789 kJ/mol | 1.61% | Download CIF |
| UMA Best | P-1 (2) | 10.215 | 10.221 | 13.957 | 82.23 | 82.26 | 87.17 | -954.478 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.039 | 10.099 | 13.778 | 81.17 | 82.69 | 86.12 | -959.651 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.864 | 10.006 | 13.723 | 81.31 | 83.28 | 87.60 | -98042.650 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.088 | 10.200 | 13.817 | 80.97 | 83.32 | 86.82 | -954.330 eV | 0.79% | 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.