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) | 8.306 | 8.927 | 9.217 | 61.78 | 82.70 | 74.50 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.306 | 8.927 | 9.217 | 61.78 | 82.70 | 74.50 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.361 | 8.742 | 8.809 | 62.62 | 85.28 | 73.75 | -48586.724 kJ/mol | 1.58% | Download CIF |
| UMA | P-1 (2) | 8.260 | 8.960 | 9.239 | 61.59 | 82.74 | 74.44 | -397.055 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.310 | 8.819 | 9.200 | 70.17 | 82.96 | 64.38 | -398.741 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.251 | 8.501 | 9.232 | 71.21 | 81.19 | 67.38 | -48586.434 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.268 | 8.627 | 9.352 | 72.66 | 82.00 | 67.89 | -396.662 eV | 2.56% | 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.