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) | 7.302 | 11.179 | 35.809 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.227 | 11.098 | 34.690 | 90.00 | 90.00 | 90.00 | -1915.313 eV | 0.81% | Download CIF |
| MACE-OFF | P212121 (19) | 6.874 | 10.958 | 35.194 | 90.00 | 90.00 | 90.00 | -198581.248 kJ/mol | 1.59% | Download CIF |
| UMA Best | P212121 (19) | 7.206 | 11.152 | 35.767 | 90.00 | 90.00 | 90.00 | -1904.565 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.148 | 11.210 | 34.538 | 90.00 | 90.00 | 90.00 | -1915.269 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.828 | 11.041 | 35.123 | 90.00 | 90.00 | 90.00 | -198581.287 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.995 | 11.306 | 36.151 | 90.00 | 90.00 | 90.00 | -1904.489 eV | 1.05% | 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.