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 | P212121 (19) | 6.868 | 11.247 | 27.276 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.548 | 11.172 | 26.728 | 90.00 | 90.00 | 90.00 | -1378.032 eV | 1.22% | Download CIF |
| MACE-OFF | P212121 (19) | 6.698 | 11.004 | 26.564 | 90.00 | 90.00 | 90.00 | -129635.415 kJ/mol | 1.21% | Download CIF |
| UMA Best | P212121 (19) | 6.830 | 11.210 | 27.213 | 90.00 | 90.00 | 90.00 | -1372.126 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.683 | 10.709 | 27.526 | 90.00 | 90.00 | 90.00 | -1377.547 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.719 | 10.597 | 27.451 | 90.00 | 90.00 | 90.00 | -129635.139 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.768 | 10.668 | 27.608 | 90.00 | 90.00 | 90.00 | -1372.017 eV | 1.30% | 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.