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 | Pbca (61) | 11.200 | 24.551 | 15.327 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.116 | 23.902 | 15.090 | 90.00 | 90.00 | 90.00 | -2883.789 eV | 0.82% | Download CIF |
| MACE-OFF | Pbca (61) | 11.038 | 24.118 | 15.151 | 90.00 | 90.00 | 90.00 | -296631.790 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pbca (61) | 11.184 | 24.447 | 15.285 | 90.00 | 90.00 | 90.00 | -2868.610 eV | 0.14% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.109 | 23.912 | 15.081 | 90.00 | 90.00 | 90.00 | -2883.787 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.016 | 24.066 | 15.090 | 90.00 | 90.00 | 90.00 | -296631.811 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.195 | 24.479 | 15.238 | 90.00 | 90.00 | 90.00 | -2868.534 eV | 0.15% | 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.