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) | 7.434 | 11.929 | 20.102 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.341 | 11.384 | 20.163 | 90.00 | 90.00 | 90.00 | -1170.356 eV | 1.02% | Download CIF |
| MACE-OFF | P212121 (19) | 7.180 | 11.213 | 19.761 | 90.00 | 90.00 | 90.00 | -119100.961 kJ/mol | 1.85% | Download CIF |
| UMA Best | P212121 (19) | 7.436 | 11.931 | 20.110 | 90.00 | 90.00 | 90.00 | -1162.345 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.241 | 11.224 | 20.596 | 90.00 | 90.00 | 90.00 | -1170.288 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.142 | 11.208 | 19.843 | 90.00 | 90.00 | 90.00 | -119100.993 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.319 | 11.628 | 20.323 | 90.00 | 90.00 | 90.00 | -1162.265 eV | 0.86% | 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.