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) | 6.516 | 8.688 | 17.845 | 95.41 | 98.28 | 101.05 | - | - | Download CIF |
| MACE | P-1 (2) | 6.218 | 9.024 | 16.680 | 92.76 | 94.07 | 103.75 | -634.123 eV | 3.38% | Download CIF |
| MACE-OFF | P-1 (2) | 6.393 | 8.587 | 17.489 | 95.60 | 97.91 | 101.35 | -72553.286 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 6.519 | 8.692 | 17.858 | 95.41 | 98.30 | 101.06 | -630.791 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.464 | 8.797 | 16.847 | 97.31 | 98.92 | 102.25 | -634.009 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.374 | 8.595 | 17.525 | 97.39 | 98.66 | 102.15 | -72553.275 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.665 | 8.644 | 17.702 | 78.35 | 79.67 | 79.47 | -630.715 eV | 5.90% | 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.