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) | 6.174 | 8.216 | 32.010 | 90.00 | 91.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.306 | 7.262 | 31.329 | 90.00 | 95.15 | 90.00 | -1077.208 eV | 2.99% | Download CIF |
| MACE-OFF | P21/c (14) | 5.899 | 8.131 | 31.154 | 90.00 | 90.83 | 90.00 | -108536.202 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 6.176 | 8.219 | 32.026 | 90.00 | 91.49 | 90.00 | -1075.168 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.068 | 8.501 | 30.498 | 90.00 | 91.61 | 90.00 | -1076.289 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.870 | 8.315 | 30.975 | 90.00 | 91.83 | 90.00 | -108536.037 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.041 | 8.344 | 31.497 | 90.00 | 90.86 | 90.00 | -1074.994 eV | 0.94% | 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.