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) | 6.433 | 7.172 | 16.500 | 93.99 | 96.97 | 107.84 | - | - | Download CIF |
| MACE | P-1 (2) | 6.350 | 7.535 | 16.228 | 97.37 | 93.35 | 109.69 | -498.115 eV | 2.15% | Download CIF |
| MACE-OFF | P-1 (2) | 6.395 | 7.079 | 16.379 | 94.19 | 96.58 | 109.57 | -54055.307 kJ/mol | 0.65% | Download CIF |
| UMA Best | P-1 (2) | 6.446 | 7.211 | 16.522 | 94.05 | 96.91 | 107.89 | -495.644 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.389 | 7.605 | 16.219 | 97.31 | 91.88 | 112.59 | -498.121 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.474 | 7.161 | 16.286 | 93.63 | 95.67 | 112.71 | -54055.331 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.441 | 7.339 | 16.246 | 92.40 | 96.24 | 109.72 | -495.626 eV | 1.05% | 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.