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) | 13.888 | 5.794 | 10.724 | 90.00 | 101.89 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 13.449 | 5.757 | 11.176 | 90.00 | 99.64 | 90.00 | -600.707 eV | 1.54% | Download CIF |
| MACE-OFF | Pc (7) | 13.841 | 5.553 | 10.477 | 90.00 | 101.86 | 90.00 | -70623.719 kJ/mol | 1.14% | Download CIF |
| UMA Best | Pc (7) | 13.921 | 5.809 | 10.756 | 90.00 | 101.85 | 90.00 | -598.262 eV | 0.14% | Download CIF |
| GAFF+MACE | Pc (7) | 13.482 | 5.619 | 11.386 | 90.00 | 98.68 | 90.00 | -600.729 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 14.196 | 5.542 | 10.185 | 90.00 | 99.23 | 90.00 | -70623.705 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | Pc (7) | 14.094 | 5.799 | 10.686 | 90.00 | 100.35 | 90.00 | -598.258 eV | 0.46% | 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.