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) | 13.959 | 6.734 | 19.239 | 90.00 | 111.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.487 | 6.927 | 18.932 | 90.00 | 114.38 | 90.00 | -1026.130 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 13.805 | 6.390 | 18.993 | 90.00 | 111.64 | 90.00 | -123921.206 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 13.966 | 6.735 | 19.248 | 90.00 | 111.95 | 90.00 | -1024.817 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.547 | 6.922 | 18.855 | 90.00 | 114.18 | 90.00 | -1026.063 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.764 | 6.531 | 18.782 | 90.00 | 111.59 | 90.00 | -123921.287 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.867 | 6.764 | 18.967 | 90.00 | 111.55 | 90.00 | -1024.655 eV | 0.45% | 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.