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) | 10.794 | 7.002 | 23.650 | 90.00 | 109.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.284 | 6.899 | 23.029 | 90.00 | 107.63 | 90.00 | -1117.608 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 10.650 | 6.918 | 23.284 | 90.00 | 109.51 | 90.00 | -122024.293 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 10.732 | 6.934 | 23.524 | 90.00 | 109.20 | 90.00 | -1113.010 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.308 | 6.905 | 23.016 | 90.00 | 107.90 | 90.00 | -1117.599 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.598 | 6.910 | 22.952 | 90.00 | 110.07 | 90.00 | -122024.383 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.747 | 6.998 | 23.195 | 90.00 | 109.58 | 90.00 | -1113.004 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.