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 | Pc (7) | 6.665 | 3.696 | 23.971 | 90.00 | 100.87 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.639 | 3.631 | 23.639 | 90.00 | 100.26 | 90.00 | -398.737 eV | 0.65% | Download CIF |
| MACE-OFF Best | Pc (7) | 6.690 | 3.694 | 23.885 | 90.00 | 100.82 | 90.00 | -51666.252 kJ/mol | 0.13% | Download CIF |
| UMA | Pc (7) | 6.680 | 3.751 | 24.058 | 90.00 | 100.80 | 90.00 | -396.829 eV | 0.35% | Download CIF |
| GAFF+MACE | Pc (7) | 6.768 | 3.612 | 23.226 | 90.00 | 99.39 | 90.00 | -398.725 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 6.807 | 3.694 | 23.214 | 90.00 | 99.41 | 90.00 | -51666.258 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Pc (7) | 6.895 | 3.773 | 23.389 | 90.00 | 98.63 | 90.00 | -396.790 eV | 1.53% | 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.