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) | 7.835 | 11.952 | 12.524 | 86.60 | 78.71 | 75.44 | - | - | Download CIF |
| MACE | P-1 (2) | 7.737 | 11.777 | 12.315 | 84.86 | 79.15 | 74.25 | -744.653 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 7.484 | 11.919 | 12.242 | 87.25 | 78.23 | 75.16 | -78883.451 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 7.837 | 11.962 | 12.531 | 86.62 | 78.70 | 75.42 | -742.644 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.765 | 11.762 | 12.325 | 84.84 | 80.54 | 72.86 | -744.652 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.496 | 11.924 | 12.239 | 86.63 | 78.20 | 75.44 | -78883.443 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.859 | 11.779 | 12.571 | 86.12 | 80.89 | 74.44 | -742.562 eV | 0.70% | 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.