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) | 6.950 | 16.765 | 43.917 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.833 | 16.451 | 42.967 | 90.00 | 90.00 | 90.00 | -3300.298 eV | 0.95% | Download CIF |
| MACE-OFF | P212121 (19) | 6.882 | 16.565 | 43.499 | 90.00 | 90.00 | 90.00 | -338750.117 kJ/mol | 0.52% | Download CIF |
| UMA Best | P212121 (19) | 6.951 | 16.767 | 43.923 | 90.00 | 90.00 | 90.00 | -3285.278 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.739 | 16.914 | 42.636 | 90.00 | 90.00 | 90.00 | -3299.242 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.803 | 16.492 | 42.897 | 90.00 | 90.00 | 90.00 | -338750.115 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.880 | 17.179 | 43.223 | 90.00 | 90.00 | 90.00 | -3284.906 eV | 0.84% | 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.