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) | 7.465 | 10.193 | 11.740 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.055 | 10.437 | 11.816 | 90.00 | 90.00 | 90.00 | -608.580 eV | 1.42% | Download CIF |
| MACE-OFF | P212121 (19) | 7.434 | 9.926 | 11.698 | 90.00 | 90.00 | 90.00 | -76235.316 kJ/mol | 0.57% | Download CIF |
| UMA Best | P212121 (19) | 7.484 | 10.217 | 11.774 | 90.00 | 90.00 | 90.00 | -608.331 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.038 | 10.419 | 11.848 | 90.00 | 90.00 | 90.00 | -608.597 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.473 | 9.867 | 11.714 | 90.00 | 90.00 | 90.00 | -76235.302 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.509 | 10.203 | 11.797 | 90.00 | 90.00 | 90.00 | -608.313 eV | 0.20% | 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.