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 | Pbca (61) | 7.819 | 38.263 | 7.972 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.763 | 38.215 | 7.889 | 90.00 | 90.00 | 90.00 | -1493.980 eV | 0.31% | Download CIF |
| MACE-OFF | Pbca (61) | 7.606 | 38.381 | 7.855 | 90.00 | 90.00 | 90.00 | -190311.365 kJ/mol | 0.75% | Download CIF |
| UMA | Pbca (61) | 7.772 | 38.551 | 7.909 | 90.00 | 90.00 | 90.00 | -1490.079 eV | 0.36% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.071 | 41.890 | 7.459 | 90.00 | 90.00 | 90.00 | -1495.168 eV | 4.25% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.985 | 41.611 | 7.650 | 90.00 | 90.00 | 90.00 | -190312.193 kJ/mol | 3.91% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.224 | 41.675 | 7.732 | 90.00 | 90.00 | 90.00 | -1490.278 eV | 3.26% | 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.