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) | 8.484 | 11.960 | 19.058 | 74.29 | 89.53 | 89.00 | - | - | Download CIF |
| MACE | P-1 (2) | 8.235 | 11.996 | 18.982 | 74.32 | 89.56 | 89.40 | -1314.470 eV | 0.65% | Download CIF |
| MACE-OFF | P-1 (2) | 8.397 | 11.590 | 19.053 | 74.20 | 89.54 | 88.97 | -156027.767 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 8.486 | 11.963 | 19.068 | 74.30 | 89.53 | 89.00 | -1307.418 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.245 | 12.046 | 18.860 | 105.86 | 90.48 | 90.15 | -1314.541 eV | 3.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.439 | 11.449 | 19.170 | 73.06 | 89.64 | 89.36 | -156027.811 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.616 | 11.727 | 19.360 | 73.83 | 88.94 | 89.23 | -1307.226 eV | 0.97% | 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.