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) | 5.620 | 11.917 | 17.304 | 81.50 | 86.96 | 78.11 | - | - | Download CIF |
| MACE | P-1 (2) | 5.575 | 11.704 | 17.405 | 80.52 | 86.48 | 77.53 | -745.461 eV | 0.72% | Download CIF |
| MACE-OFF | P-1 (2) | 5.285 | 11.561 | 17.552 | 80.92 | 88.83 | 80.09 | -93356.227 kJ/mol | 2.14% | Download CIF |
| UMA Best | P-1 (2) | 5.622 | 11.921 | 17.322 | 81.55 | 87.02 | 78.14 | -743.341 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.365 | 11.509 | 18.606 | 77.12 | 84.68 | 78.32 | -745.581 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.200 | 11.644 | 17.621 | 81.21 | 89.45 | 80.78 | -93356.189 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.363 | 11.868 | 17.717 | 80.92 | 88.74 | 80.86 | -743.268 eV | 1.70% | 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.