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) | 7.806 | 18.308 | 19.319 | 90.00 | 113.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.668 | 18.061 | 18.968 | 90.00 | 113.15 | 90.00 | -1737.762 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.616 | 17.889 | 18.867 | 90.00 | 113.11 | 90.00 | -201816.288 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 7.790 | 18.235 | 19.236 | 90.00 | 113.45 | 90.00 | -1729.335 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.672 | 17.920 | 18.828 | 90.00 | 112.69 | 90.00 | -1737.754 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.691 | 17.982 | 18.861 | 90.00 | 112.83 | 90.00 | -201816.053 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.814 | 18.152 | 19.039 | 90.00 | 112.94 | 90.00 | -1729.211 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.