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) | 32.633 | 6.052 | 14.541 | 90.00 | 101.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 31.633 | 6.474 | 14.335 | 90.00 | 102.02 | 90.00 | -1896.055 eV | 1.92% | Download CIF |
| MACE-OFF | P21/c (14) | 32.213 | 6.022 | 14.308 | 90.00 | 101.50 | 90.00 | -199594.340 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 32.606 | 6.044 | 14.783 | 90.00 | 102.26 | 90.00 | -1889.803 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 31.968 | 5.900 | 14.947 | 90.00 | 101.83 | 90.00 | -1894.782 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 31.738 | 5.640 | 15.012 | 90.00 | 101.98 | 90.00 | -199593.853 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 31.856 | 5.766 | 15.333 | 90.00 | 102.53 | 90.00 | -1888.816 eV | 2.15% | 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.