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/c (14) | 7.395 | 9.106 | 17.273 | 90.00 | 96.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.495 | 8.887 | 17.336 | 90.00 | 96.09 | 90.00 | -791.214 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 7.019 | 9.061 | 16.846 | 90.00 | 96.30 | 90.00 | -99311.464 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 7.389 | 9.107 | 17.260 | 90.00 | 96.39 | 90.00 | -787.632 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.596 | 8.782 | 17.393 | 90.00 | 95.65 | 90.00 | -791.236 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.974 | 9.072 | 17.023 | 90.00 | 97.64 | 90.00 | -99311.433 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.266 | 9.210 | 17.370 | 90.00 | 97.94 | 90.00 | -787.548 eV | 0.72% | 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.