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) | 8.034 | 5.715 | 11.572 | 90.00 | 105.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.919 | 5.495 | 11.398 | 90.00 | 102.85 | 90.00 | -342.037 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 7.976 | 5.648 | 11.371 | 90.00 | 105.18 | 90.00 | -50423.085 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21 (4) | 8.032 | 5.720 | 11.575 | 90.00 | 105.14 | 90.00 | -341.002 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.955 | 5.369 | 11.452 | 90.00 | 101.35 | 90.00 | -342.046 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.030 | 5.422 | 11.431 | 90.00 | 103.23 | 90.00 | -50423.095 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21 (4) | 7.938 | 5.653 | 11.560 | 90.00 | 103.26 | 90.00 | -341.001 eV | 0.58% | 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.