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) | 7.677 | 8.174 | 13.750 | 86.73 | 79.02 | 67.07 | - | - | Download CIF |
| MACE | P-1 (2) | 7.705 | 8.217 | 13.882 | 86.42 | 78.69 | 67.06 | -551.006 eV | 0.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.481 | 7.972 | 13.520 | 86.09 | 80.19 | 66.26 | -56267.453 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 7.657 | 8.145 | 13.728 | 86.70 | 79.05 | 67.05 | -548.869 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.865 | 8.407 | 13.762 | 79.70 | 78.42 | 65.35 | -550.798 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.747 | 8.213 | 13.787 | 89.50 | 76.81 | 61.97 | -56267.069 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.920 | 8.319 | 13.943 | 78.36 | 77.09 | 63.44 | -548.366 eV | 2.35% | 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.