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) | 13.048 | 10.555 | 16.555 | 90.00 | 97.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.182 | 10.515 | 16.377 | 90.00 | 97.63 | 90.00 | -1499.707 eV | 0.47% | Download CIF |
| MACE-OFF | P21 (4) | 12.932 | 10.480 | 16.346 | 90.00 | 97.88 | 90.00 | -162143.599 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21 (4) | 13.052 | 10.557 | 16.558 | 90.00 | 97.05 | 90.00 | -1496.160 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 12.899 | 10.707 | 16.409 | 90.00 | 99.85 | 90.00 | -1499.563 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.712 | 10.520 | 16.214 | 90.00 | 99.42 | 90.00 | -162143.706 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 12.879 | 10.672 | 16.504 | 90.00 | 98.70 | 90.00 | -1495.882 eV | 0.61% | 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.