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 | P212121 (19) | 5.244 | 6.320 | 8.730 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.943 | 5.626 | 8.626 | 90.00 | 90.00 | 90.00 | -159.989 eV | 2.99% | Download CIF |
| MACE-OFF | P212121 (19) | 5.436 | 5.762 | 9.560 | 90.00 | 90.00 | 90.00 | -26472.911 kJ/mol | 3.67% | Download CIF |
| UMA Best | P212121 (19) | 5.232 | 6.319 | 8.711 | 90.00 | 90.00 | 90.00 | -159.624 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.015 | 5.278 | 8.250 | 90.00 | 90.00 | 90.00 | -159.962 eV | 4.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.890 | 6.149 | 8.494 | 90.00 | 90.00 | 90.00 | -26688.233 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.102 | 6.303 | 8.624 | 90.00 | 90.00 | 90.00 | -159.553 eV | 0.70% | 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.