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) | 8.981 | 11.312 | 9.492 | 90.00 | 112.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.980 | 10.995 | 9.261 | 90.00 | 113.42 | 90.00 | -648.007 eV | 0.99% | Download CIF |
| MACE-OFF | P21 (4) | 8.769 | 11.081 | 9.108 | 90.00 | 110.85 | 90.00 | -65854.494 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21 (4) | 8.986 | 11.313 | 9.494 | 90.00 | 112.09 | 90.00 | -643.595 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.087 | 10.931 | 9.235 | 90.00 | 114.09 | 90.00 | -648.019 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.735 | 11.076 | 9.102 | 90.00 | 110.24 | 90.00 | -65854.487 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21 (4) | 8.965 | 11.151 | 9.505 | 90.00 | 110.59 | 90.00 | -643.491 eV | 0.43% | 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.