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) | 24.445 | 5.647 | 18.584 | 90.00 | 111.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 24.172 | 5.611 | 18.498 | 90.00 | 111.73 | 90.00 | -1529.265 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 23.746 | 5.436 | 18.331 | 90.00 | 111.23 | 90.00 | -174136.011 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 24.431 | 5.644 | 18.588 | 90.00 | 111.51 | 90.00 | -1524.987 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 23.633 | 5.801 | 18.210 | 90.00 | 111.85 | 90.00 | -1529.216 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.371 | 5.817 | 17.889 | 90.00 | 111.46 | 90.00 | -174135.656 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 23.661 | 5.853 | 17.961 | 90.00 | 111.26 | 90.00 | -1524.829 eV | 1.72% | 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.