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) | 7.404 | 8.152 | 10.908 | 74.74 | 83.22 | 84.59 | - | - | Download CIF |
| MACE | P-1 (2) | 7.070 | 8.120 | 10.264 | 74.59 | 84.80 | 82.06 | -427.823 eV | 2.20% | Download CIF |
| MACE-OFF | P-1 (2) | 7.220 | 7.951 | 10.566 | 73.38 | 83.42 | 88.85 | -45757.230 kJ/mol | 1.89% | Download CIF |
| UMA Best | P-1 (2) | 7.377 | 8.149 | 10.884 | 74.75 | 83.08 | 84.81 | -425.876 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.305 | 7.890 | 10.419 | 111.61 | 91.92 | 95.54 | -427.804 eV | 6.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.544 | 7.943 | 10.649 | 68.39 | 83.70 | 84.85 | -45757.188 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.648 | 8.021 | 10.754 | 68.37 | 83.53 | 84.27 | -425.839 eV | 1.70% | 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.