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) | 6.761 | 7.675 | 22.749 | 90.00 | 97.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.528 | 7.340 | 22.745 | 90.00 | 98.08 | 90.00 | -748.592 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 6.608 | 7.253 | 22.338 | 90.00 | 96.76 | 90.00 | -71118.679 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21 (4) | 6.739 | 7.482 | 22.811 | 90.00 | 98.27 | 90.00 | -745.856 eV | 0.58% | Download CIF |
| GAFF+MACE | P21 (4) | 6.675 | 7.163 | 22.491 | 90.00 | 98.19 | 90.00 | -748.415 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.699 | 7.174 | 22.172 | 90.00 | 97.70 | 90.00 | -71118.590 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21 (4) | 6.777 | 7.408 | 22.458 | 90.00 | 98.51 | 90.00 | -745.767 eV | 0.92% | 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.