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) | 6.843 | 9.130 | 16.093 | 89.91 | 84.18 | 89.60 | - | - | Download CIF |
| MACE | P-1 (2) | 6.851 | 8.870 | 15.806 | 90.89 | 96.54 | 91.10 | -616.055 eV | 2.17% | Download CIF |
| MACE-OFF | P-1 (2) | 6.821 | 8.809 | 15.422 | 86.75 | 83.21 | 89.97 | -78526.849 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 6.847 | 9.132 | 16.106 | 89.88 | 84.15 | 89.61 | -614.182 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.042 | 8.290 | 16.223 | 90.96 | 99.50 | 91.39 | -616.124 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.713 | 8.144 | 17.824 | 94.56 | 92.46 | 99.67 | -78526.124 kJ/mol | 6.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.855 | 8.521 | 17.967 | 97.46 | 94.76 | 97.64 | -613.532 eV | 5.50% | 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.