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) | 6.942 | 8.714 | 14.261 | 90.00 | 114.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.542 | 8.706 | 13.894 | 90.00 | 112.60 | 90.00 | -557.721 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 6.825 | 8.648 | 14.232 | 90.00 | 115.87 | 90.00 | -68088.224 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 6.914 | 8.729 | 14.117 | 90.00 | 114.85 | 90.00 | -555.482 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.560 | 8.757 | 13.943 | 90.00 | 112.78 | 90.00 | -557.681 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.770 | 9.159 | 13.977 | 90.00 | 117.49 | 90.00 | -68087.968 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.919 | 8.792 | 14.117 | 90.00 | 116.57 | 90.00 | -555.353 eV | 0.53% | 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.