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) | 7.188 | 12.185 | 15.890 | 69.94 | 86.96 | 82.41 | - | - | Download CIF |
| MACE | P-1 (2) | 7.131 | 11.787 | 15.531 | 71.36 | 87.00 | 82.75 | -829.261 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 6.936 | 11.901 | 15.555 | 71.04 | 88.08 | 81.70 | -95611.882 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 7.109 | 12.046 | 15.761 | 70.05 | 86.81 | 82.20 | -827.145 eV | 0.55% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.046 | 11.791 | 15.858 | 111.36 | 90.49 | 95.03 | -829.232 eV | 6.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.914 | 11.812 | 15.817 | 110.54 | 92.90 | 97.89 | -95611.940 kJ/mol | 6.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.046 | 11.884 | 16.052 | 69.68 | 81.72 | 83.56 | -827.007 eV | 1.53% | 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.