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 | P-1 (2) | 6.032 | 11.176 | 11.839 | 62.31 | 84.36 | 78.21 | - | - | Download CIF |
| MACE | P-1 (2) | 5.968 | 11.122 | 11.680 | 62.16 | 82.54 | 78.06 | -480.973 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 5.973 | 10.931 | 11.551 | 63.22 | 82.10 | 77.39 | -47947.270 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 6.035 | 11.182 | 11.849 | 62.31 | 84.38 | 78.22 | -478.229 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.018 | 11.084 | 11.492 | 62.77 | 81.55 | 77.98 | -480.977 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.002 | 11.030 | 11.454 | 63.26 | 81.20 | 77.31 | -47947.261 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.056 | 11.267 | 11.736 | 61.76 | 83.09 | 78.15 | -478.217 eV | 0.52% | 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.