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) | 6.961 | 12.350 | 14.330 | 73.17 | 82.72 | 85.06 | - | - | Download CIF |
| MACE | P-1 (2) | 6.903 | 12.612 | 13.702 | 71.94 | 85.35 | 86.43 | -800.729 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 6.630 | 12.597 | 12.854 | 77.36 | 80.37 | 88.06 | -86340.820 kJ/mol | 3.73% | Download CIF |
| UMA Best | P-1 (2) | 6.964 | 12.353 | 14.333 | 73.16 | 82.74 | 85.06 | -796.451 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.892 | 12.812 | 13.423 | 72.34 | 88.59 | 88.19 | -800.782 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.707 | 12.399 | 13.857 | 73.31 | 84.30 | 86.62 | -87203.809 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.003 | 12.342 | 14.340 | 73.00 | 82.77 | 84.72 | -796.410 eV | 0.18% | 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.