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) | 8.167 | 10.762 | 11.823 | 76.93 | 84.80 | 89.95 | - | - | Download CIF |
| MACE | P-1 (2) | 8.120 | 10.654 | 11.347 | 103.46 | 95.41 | 90.06 | -707.215 eV | 4.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.921 | 10.518 | 11.560 | 102.85 | 96.15 | 90.08 | -89275.640 kJ/mol | 4.71% | Download CIF |
| UMA Best | P-1 (2) | 8.170 | 10.766 | 11.829 | 76.94 | 84.79 | 89.95 | -708.659 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.171 | 10.651 | 11.254 | 103.29 | 95.46 | 90.07 | -707.220 eV | 4.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.966 | 10.322 | 11.641 | 102.67 | 96.18 | 90.41 | -89275.619 kJ/mol | 4.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.156 | 10.500 | 12.004 | 102.57 | 95.73 | 90.41 | -708.620 eV | 4.11% | 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.