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) | 5.746 | 13.474 | 15.431 | 96.31 | 95.11 | 95.95 | - | - | Download CIF |
| MACE | P-1 (2) | 5.740 | 13.467 | 15.409 | 96.65 | 94.91 | 95.89 | -813.639 eV | 0.10% | Download CIF |
| MACE-OFF | P-1 (2) | 5.713 | 12.578 | 15.166 | 95.89 | 92.75 | 96.33 | -73301.860 kJ/mol | 1.78% | Download CIF |
| UMA Best | P-1 (2) | 5.748 | 13.449 | 15.419 | 96.31 | 94.99 | 95.92 | -809.638 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.567 | 13.518 | 15.712 | 100.35 | 93.34 | 93.67 | -813.468 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.472 | 12.876 | 15.464 | 97.60 | 94.27 | 93.33 | -73301.737 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.684 | 13.354 | 15.643 | 97.81 | 94.76 | 94.64 | -809.598 eV | 0.85% | 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.