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) | 6.232 | 19.935 | 10.918 | 90.00 | 118.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.069 | 19.026 | 11.090 | 90.00 | 110.16 | 90.00 | -810.356 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 6.032 | 19.691 | 10.707 | 90.00 | 119.83 | 90.00 | -78729.034 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 6.183 | 19.761 | 10.805 | 90.00 | 118.58 | 90.00 | -807.064 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.078 | 19.533 | 10.849 | 90.00 | 112.16 | 90.00 | -809.442 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.014 | 18.444 | 11.410 | 90.00 | 117.08 | 90.00 | -78727.995 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.224 | 19.165 | 11.574 | 90.00 | 119.89 | 90.00 | -806.148 eV | 1.79% | 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.