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) | 6.325 | 13.884 | 10.506 | 90.00 | 91.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.978 | 13.198 | 10.418 | 90.00 | 92.53 | 90.00 | -607.980 eV | 1.96% | Download CIF |
| MACE-OFF | P21 (4) | 6.129 | 13.635 | 10.216 | 90.00 | 91.51 | 90.00 | -72723.103 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 6.275 | 13.808 | 10.441 | 90.00 | 91.58 | 90.00 | -603.037 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 5.970 | 13.073 | 10.569 | 90.00 | 92.80 | 90.00 | -607.987 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.112 | 13.583 | 10.219 | 90.00 | 91.25 | 90.00 | -72723.094 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 6.248 | 13.637 | 10.561 | 90.00 | 91.02 | 90.00 | -603.032 eV | 0.64% | 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.