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) | 10.355 | 15.030 | 10.179 | 90.00 | 118.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.246 | 14.302 | 9.980 | 90.00 | 113.90 | 90.00 | -956.009 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 9.969 | 14.872 | 10.053 | 90.00 | 117.92 | 90.00 | -118361.598 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 10.359 | 15.035 | 10.184 | 90.00 | 118.35 | 90.00 | -952.330 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.095 | 14.459 | 10.039 | 90.00 | 113.76 | 90.00 | -955.935 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.850 | 14.929 | 10.122 | 90.00 | 117.96 | 90.00 | -118361.558 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.384 | 15.022 | 10.267 | 90.00 | 118.87 | 90.00 | -952.335 eV | 0.25% | 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.