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) | 8.204 | 10.308 | 10.992 | 76.80 | 78.81 | 70.23 | - | - | Download CIF |
| MACE | P-1 (2) | 8.001 | 10.155 | 10.716 | 77.65 | 77.19 | 71.22 | -548.668 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 8.052 | 9.907 | 10.824 | 77.69 | 78.95 | 70.82 | -59136.216 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 8.196 | 10.294 | 10.990 | 76.87 | 78.81 | 70.28 | -546.672 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.098 | 10.044 | 10.653 | 77.99 | 76.54 | 70.80 | -548.672 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.170 | 9.915 | 10.713 | 78.14 | 77.98 | 69.92 | -59136.206 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.292 | 10.060 | 10.852 | 77.87 | 77.62 | 69.59 | -546.674 eV | 1.06% | 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.