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) | 3.932 | 7.104 | 22.040 | 90.00 | 92.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.854 | 6.965 | 21.516 | 90.00 | 90.55 | 90.00 | -416.557 eV | 1.22% | Download CIF |
| MACE-OFF | P21 (4) | 3.770 | 7.055 | 22.032 | 90.00 | 90.62 | 90.00 | -52877.657 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 3.931 | 7.108 | 22.044 | 90.00 | 92.32 | 90.00 | -415.028 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 3.789 | 6.943 | 21.774 | 90.00 | 93.75 | 90.00 | -416.590 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.762 | 7.114 | 21.958 | 90.00 | 93.92 | 90.00 | -52877.638 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 3.943 | 7.084 | 22.015 | 90.00 | 94.31 | 90.00 | -414.998 eV | 0.30% | 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.