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) | 8.169 | 9.868 | 11.774 | 93.02 | 93.75 | 110.37 | - | - | Download CIF |
| MACE | P-1 (2) | 8.020 | 9.774 | 11.575 | 92.52 | 93.80 | 110.01 | -578.426 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 8.074 | 9.604 | 11.470 | 93.82 | 93.97 | 111.70 | -61273.770 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 8.177 | 9.875 | 11.786 | 93.01 | 93.76 | 110.41 | -577.106 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.779 | 10.124 | 11.477 | 92.02 | 92.86 | 110.68 | -578.445 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.942 | 9.784 | 11.394 | 94.13 | 93.86 | 111.62 | -61273.744 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.073 | 9.962 | 11.542 | 93.49 | 93.78 | 112.17 | -577.090 eV | 0.90% | 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.