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 | P21/c (14) | 7.574 | 20.069 | 13.806 | 90.00 | 109.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.445 | 18.832 | 14.792 | 90.00 | 113.67 | 90.00 | -1297.440 eV | 2.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.348 | 20.024 | 13.040 | 90.00 | 104.43 | 90.00 | -155873.814 kJ/mol | 1.97% | Download CIF |
| UMA Best | P21/c (14) | 7.494 | 20.128 | 13.591 | 90.00 | 105.88 | 90.00 | -1292.178 eV | 0.86% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.638 | 18.738 | 13.119 | 90.00 | 93.23 | 90.00 | -1297.013 eV | 3.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.601 | 19.716 | 12.421 | 90.00 | 91.51 | 90.00 | -155873.487 kJ/mol | 3.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.723 | 19.749 | 12.730 | 90.00 | 92.78 | 90.00 | -1292.018 eV | 3.48% | 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.