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) | 6.888 | 8.282 | 14.402 | 104.66 | 94.12 | 91.67 | - | - | Download CIF |
| MACE | P-1 (2) | 6.944 | 7.989 | 13.998 | 101.51 | 96.36 | 91.70 | -514.721 eV | 1.69% | Download CIF |
| MACE-OFF | P-1 (2) | 6.651 | 8.014 | 13.806 | 103.39 | 94.00 | 91.66 | -54123.091 kJ/mol | 1.93% | Download CIF |
| UMA Best | P-1 (2) | 6.816 | 8.264 | 14.223 | 104.42 | 93.88 | 91.89 | -512.819 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.463 | 7.572 | 13.792 | 80.84 | 85.02 | 75.73 | -514.500 eV | 8.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.505 | 7.633 | 13.186 | 80.32 | 84.35 | 74.46 | -54122.813 kJ/mol | 8.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.577 | 7.792 | 13.659 | 79.46 | 84.14 | 75.30 | -512.436 eV | 8.29% | 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.