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 | P212121 (19) | 7.433 | 9.109 | 20.195 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.413 | 9.107 | 20.152 | 90.00 | 90.00 | 90.00 | -942.372 eV | 0.09% | Download CIF |
| MACE-OFF | P212121 (19) | 7.302 | 8.995 | 19.913 | 90.00 | 90.00 | 90.00 | -87293.299 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 7.435 | 9.114 | 20.201 | 90.00 | 90.00 | 90.00 | -940.081 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.300 | 9.601 | 19.072 | 90.00 | 90.00 | 90.00 | -942.027 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.116 | 9.424 | 19.283 | 90.00 | 90.00 | 90.00 | -87293.165 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.347 | 9.526 | 19.300 | 90.00 | 90.00 | 90.00 | -939.976 eV | 1.69% | 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.