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) | 5.520 | 13.628 | 20.220 | 100.02 | 95.49 | 101.02 | - | - | Download CIF |
| MACE | P-1 (2) | 5.618 | 13.095 | 19.949 | 104.32 | 94.23 | 101.66 | -925.585 eV | 1.74% | Download CIF |
| MACE-OFF | P-1 (2) | 5.257 | 13.423 | 21.336 | 72.38 | 84.56 | 79.57 | -96940.742 kJ/mol | 7.52% | Download CIF |
| UMA | P-1 (2) | 5.630 | 13.209 | 21.635 | 73.50 | 86.03 | 81.66 | -921.885 eV | 7.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.465 | 13.536 | 20.634 | 75.73 | 82.87 | 79.57 | -924.549 eV | 6.02% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 5.408 | 13.380 | 20.390 | 105.50 | 96.57 | 100.68 | -96941.770 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.538 | 13.752 | 21.237 | 73.29 | 82.51 | 79.38 | -922.298 eV | 6.72% | 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.