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) | 10.298 | 7.723 | 11.093 | 90.00 | 115.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.069 | 7.865 | 10.861 | 90.00 | 113.34 | 90.00 | -550.504 eV | 1.22% | Download CIF |
| MACE-OFF | P21 (4) | 10.222 | 7.665 | 10.843 | 90.00 | 115.64 | 90.00 | -61443.915 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21 (4) | 10.308 | 7.737 | 11.101 | 90.00 | 115.43 | 90.00 | -548.765 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 10.090 | 7.840 | 10.814 | 90.00 | 111.58 | 90.00 | -550.393 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.194 | 7.661 | 10.778 | 90.00 | 113.15 | 90.00 | -61443.847 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21 (4) | 10.279 | 7.748 | 11.010 | 90.00 | 112.90 | 90.00 | -548.669 eV | 0.44% | 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.