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) | 7.236 | 12.210 | 14.663 | 83.56 | 83.85 | 82.02 | - | - | Download CIF |
| MACE | P-1 (2) | 7.211 | 11.943 | 14.531 | 82.63 | 84.57 | 84.14 | -852.711 eV | 0.92% | Download CIF |
| MACE-OFF | P-1 (2) | 7.077 | 12.030 | 14.443 | 82.63 | 83.72 | 81.67 | -89714.293 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 7.255 | 12.220 | 14.696 | 83.57 | 83.93 | 82.03 | -850.648 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.230 | 11.933 | 14.520 | 83.11 | 83.87 | 84.51 | -852.724 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.105 | 11.962 | 14.442 | 83.22 | 83.16 | 81.07 | -89714.298 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.308 | 12.132 | 14.745 | 84.55 | 83.09 | 81.02 | -850.617 eV | 0.62% | 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.