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) | 5.768 | 7.696 | 27.249 | 87.54 | 87.23 | 84.00 | - | - | Download CIF |
| MACE | P-1 (2) | 5.714 | 7.374 | 26.637 | 87.72 | 86.19 | 84.82 | -773.538 eV | 1.42% | Download CIF |
| MACE-OFF | P-1 (2) | 5.660 | 7.210 | 26.711 | 90.00 | 86.58 | 81.08 | -72315.810 kJ/mol | 2.25% | Download CIF |
| UMA Best | P-1 (2) | 5.742 | 7.613 | 27.243 | 88.28 | 86.74 | 83.31 | -770.732 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.796 | 7.283 | 26.473 | 88.89 | 85.29 | 84.44 | -773.548 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.601 | 7.319 | 26.745 | 89.86 | 85.64 | 81.20 | -72315.785 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.708 | 7.579 | 27.188 | 88.47 | 86.55 | 83.04 | -770.718 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.