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 | P21 (4) | 6.479 | 27.931 | 6.486 | 90.00 | 109.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.354 | 28.128 | 6.373 | 90.00 | 107.89 | 90.00 | -724.412 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 6.426 | 26.791 | 6.438 | 90.00 | 106.76 | 90.00 | -88868.666 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 6.501 | 28.117 | 6.508 | 90.00 | 109.64 | 90.00 | -720.607 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 6.208 | 28.142 | 6.355 | 90.00 | 108.95 | 90.00 | -724.085 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.308 | 27.729 | 6.405 | 90.00 | 110.11 | 90.00 | -88868.296 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21 (4) | 6.360 | 29.236 | 6.525 | 90.00 | 110.08 | 90.00 | -720.420 eV | 1.20% | 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.