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 | C2 (5) | 16.867 | 7.115 | 15.788 | 90.00 | 93.34 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 17.222 | 6.837 | 15.063 | 90.00 | 94.64 | 90.00 | -1217.148 eV | 1.89% | Download CIF |
| MACE-OFF | C2 (5) | 16.771 | 7.047 | 15.435 | 90.00 | 93.74 | 90.00 | -139535.281 kJ/mol | 0.66% | Download CIF |
| UMA Best | C2 (5) | 16.894 | 7.120 | 15.795 | 90.00 | 93.33 | 90.00 | -1211.753 eV | 0.05% | Download CIF |
| GAFF+MACE | C2 (5) | 17.362 | 6.785 | 15.115 | 90.00 | 94.52 | 90.00 | -1217.184 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 15.806 | 7.080 | 15.682 | 90.00 | 91.37 | 90.00 | -139535.499 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | C2 (5) | 16.807 | 7.068 | 15.826 | 90.00 | 92.52 | 90.00 | -1211.505 eV | 0.28% | 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.