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) | 8.346 | 6.752 | 9.731 | 90.00 | 91.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.267 | 6.635 | 9.531 | 90.00 | 93.15 | 90.00 | -383.440 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 8.068 | 6.650 | 9.830 | 90.00 | 91.44 | 90.00 | -50335.432 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 8.354 | 6.759 | 9.741 | 90.00 | 91.80 | 90.00 | -380.742 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.918 | 6.637 | 9.750 | 90.00 | 94.94 | 90.00 | -383.387 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.697 | 6.726 | 9.997 | 90.00 | 93.06 | 90.00 | -50335.383 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21 (4) | 7.789 | 6.920 | 10.147 | 90.00 | 93.93 | 90.00 | -380.540 eV | 2.43% | 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.