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 | Pc (7) | 8.429 | 21.053 | 10.538 | 90.00 | 116.07 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 8.198 | 20.547 | 10.110 | 90.00 | 115.94 | 90.00 | -1088.804 eV | 1.55% | Download CIF |
| MACE-OFF | Pc (7) | 8.299 | 20.557 | 10.377 | 90.00 | 115.74 | 90.00 | -118348.775 kJ/mol | 0.94% | Download CIF |
| UMA Best | Pc (7) | 8.424 | 20.974 | 10.508 | 90.00 | 116.19 | 90.00 | -1084.242 eV | 0.13% | Download CIF |
| GAFF+MACE | Pc (7) | 8.222 | 20.630 | 10.090 | 90.00 | 116.51 | 90.00 | -1088.791 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.281 | 20.547 | 10.370 | 90.00 | 116.69 | 90.00 | -118348.853 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Pc (7) | 8.418 | 20.672 | 10.438 | 90.00 | 116.97 | 90.00 | -1084.269 eV | 0.57% | 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.