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) | 8.584 | 23.695 | 6.687 | 90.00 | 92.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.514 | 24.198 | 6.892 | 90.00 | 94.11 | 90.00 | -917.684 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 8.401 | 23.569 | 6.266 | 90.00 | 91.81 | 90.00 | -147211.333 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 8.629 | 23.915 | 6.568 | 90.00 | 92.41 | 90.00 | -915.111 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.446 | 24.308 | 6.949 | 90.00 | 95.01 | 90.00 | -917.772 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.228 | 23.989 | 6.601 | 90.00 | 93.36 | 90.00 | -147210.433 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.458 | 23.993 | 6.769 | 90.00 | 93.23 | 90.00 | -914.280 eV | 0.74% | 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.