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) | 15.128 | 5.980 | 19.539 | 90.00 | 107.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.700 | 5.848 | 19.004 | 90.00 | 108.95 | 90.00 | -1129.101 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 15.142 | 5.800 | 19.004 | 90.00 | 108.25 | 90.00 | -126645.327 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 15.136 | 5.917 | 19.208 | 90.00 | 107.74 | 90.00 | -1123.900 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.306 | 5.566 | 18.790 | 90.00 | 108.27 | 90.00 | -1129.077 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.601 | 5.443 | 18.800 | 90.00 | 106.95 | 90.00 | -126645.398 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.615 | 5.676 | 19.083 | 90.00 | 107.10 | 90.00 | -1123.818 eV | 1.82% | 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.