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 | P1 (1) | 10.561 | 12.073 | 15.741 | 84.61 | 80.70 | 77.64 | - | - | Download CIF |
| MACE | P1 (1) | 10.295 | 11.768 | 15.612 | 86.72 | 80.96 | 77.55 | -1275.890 eV | 1.20% | Download CIF |
| MACE-OFF | P1 (1) | 10.371 | 11.806 | 15.370 | 84.78 | 80.67 | 77.50 | -137297.845 kJ/mol | 1.09% | Download CIF |
| UMA Best | P1 (1) | 10.564 | 12.076 | 15.745 | 84.61 | 80.70 | 77.64 | -1270.748 eV | 0.01% | Download CIF |
| GAFF+MACE | P1 (1) | 10.363 | 11.769 | 15.524 | 87.43 | 80.85 | 77.46 | -1275.890 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 10.548 | 11.780 | 15.132 | 86.07 | 80.73 | 77.27 | -137297.822 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P1 (1) | 10.795 | 11.984 | 15.404 | 85.91 | 80.88 | 77.17 | -1270.684 eV | 1.03% | 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.