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) | 9.348 | 9.462 | 10.369 | 106.88 | 101.78 | 98.01 | - | - | Download CIF |
| MACE | P-1 (2) | 9.065 | 9.494 | 10.136 | 107.88 | 99.60 | 96.12 | -561.854 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 9.066 | 9.410 | 10.054 | 106.10 | 101.80 | 98.77 | -67354.800 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 9.354 | 9.474 | 10.384 | 106.92 | 101.75 | 98.00 | -559.717 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.374 | 9.091 | 12.102 | 108.43 | 107.57 | 91.61 | -561.578 eV | 6.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.664 | 9.042 | 11.762 | 107.68 | 108.89 | 91.84 | -67354.303 kJ/mol | 5.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.238 | 9.635 | 10.425 | 106.73 | 103.60 | 97.70 | -559.641 eV | 0.80% | 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.