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) | 7.270 | 7.296 | 24.086 | 90.00 | 94.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.241 | 7.268 | 24.197 | 90.00 | 97.32 | 90.00 | -822.988 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 7.158 | 7.334 | 22.670 | 90.00 | 95.47 | 90.00 | -95394.658 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 7.188 | 7.294 | 23.844 | 90.00 | 94.80 | 90.00 | -820.902 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.187 | 7.345 | 24.188 | 90.00 | 96.95 | 90.00 | -822.962 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.128 | 7.400 | 22.729 | 90.00 | 94.86 | 90.00 | -95394.641 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.140 | 7.429 | 23.586 | 90.00 | 93.91 | 90.00 | -820.851 eV | 1.00% | 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.