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) | 8.867 | 9.048 | 11.101 | 105.71 | 98.61 | 96.29 | - | - | Download CIF |
| MACE | P-1 (2) | 8.564 | 8.794 | 11.342 | 106.29 | 99.51 | 96.93 | -545.085 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 8.769 | 8.926 | 10.893 | 105.13 | 98.90 | 95.49 | -63462.588 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 8.876 | 9.054 | 11.109 | 105.67 | 98.62 | 96.29 | -542.744 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.321 | 9.010 | 11.315 | 104.54 | 97.92 | 92.79 | -544.974 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.751 | 8.806 | 10.833 | 101.42 | 99.80 | 93.44 | -63462.588 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.707 | 9.020 | 11.198 | 102.55 | 98.86 | 93.01 | -542.624 eV | 1.12% | 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.