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/c (14) | 6.003 | 8.301 | 11.432 | 90.00 | 94.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.039 | 8.351 | 11.142 | 90.00 | 96.02 | 90.00 | -402.485 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 5.969 | 7.978 | 11.242 | 90.00 | 92.87 | 90.00 | -51336.769 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 6.059 | 8.376 | 11.624 | 90.00 | 94.52 | 90.00 | -399.674 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.944 | 8.469 | 11.115 | 90.00 | 94.52 | 90.00 | -402.451 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.953 | 8.118 | 11.187 | 90.00 | 90.20 | 90.00 | -51336.750 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.938 | 8.547 | 11.600 | 90.00 | 91.83 | 90.00 | -399.624 eV | 1.16% | 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.