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) | 7.782 | 18.255 | 12.577 | 90.00 | 98.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.652 | 17.646 | 12.055 | 90.00 | 97.44 | 90.00 | -1118.501 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 7.627 | 17.786 | 12.176 | 90.00 | 96.18 | 90.00 | -120718.396 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 7.785 | 18.262 | 12.582 | 90.00 | 98.87 | 90.00 | -1113.488 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.936 | 17.329 | 11.661 | 90.00 | 98.87 | 90.00 | -1118.605 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.066 | 16.416 | 12.097 | 90.00 | 97.90 | 90.00 | -120718.642 kJ/mol | 3.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.017 | 17.977 | 11.963 | 90.00 | 97.85 | 90.00 | -1113.385 eV | 1.67% | 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.