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) | 5.223 | 8.255 | 31.872 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.659 | 8.265 | 29.470 | 90.00 | 90.00 | 90.00 | -919.091 eV | 2.67% | Download CIF |
| MACE-OFF | P212121 (19) | 5.221 | 8.193 | 31.060 | 90.00 | 90.00 | 90.00 | -157810.455 kJ/mol | 0.56% | Download CIF |
| UMA Best | P212121 (19) | 5.267 | 8.307 | 32.111 | 90.00 | 90.00 | 90.00 | -916.051 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.672 | 8.266 | 29.452 | 90.00 | 90.00 | 90.00 | -919.096 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.209 | 8.209 | 31.000 | 90.00 | 90.00 | 90.00 | -157810.456 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.285 | 8.327 | 32.031 | 90.00 | 90.00 | 90.00 | -916.046 eV | 0.43% | 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.