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 (4) | 5.307 | 14.313 | 10.410 | 90.00 | 91.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.091 | 13.857 | 10.593 | 90.00 | 91.59 | 90.00 | -520.772 eV | 1.54% | Download CIF |
| MACE-OFF | P21 (4) | 5.228 | 14.085 | 10.186 | 90.00 | 91.27 | 90.00 | -65224.472 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21 (4) | 5.315 | 14.339 | 10.431 | 90.00 | 91.97 | 90.00 | -519.107 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 5.143 | 13.837 | 10.508 | 90.00 | 91.42 | 90.00 | -520.652 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.197 | 14.125 | 10.208 | 90.00 | 91.45 | 90.00 | -65224.397 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21 (4) | 5.335 | 14.315 | 10.392 | 90.00 | 91.90 | 90.00 | -519.020 eV | 0.12% | 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.