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) | 10.210 | 9.375 | 27.436 | 90.00 | 100.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.059 | 9.378 | 26.989 | 90.00 | 98.80 | 90.00 | -1712.414 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 10.207 | 9.172 | 27.345 | 90.00 | 100.55 | 90.00 | -223320.033 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 10.214 | 9.380 | 27.455 | 90.00 | 100.89 | 90.00 | -1706.755 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.065 | 9.375 | 26.915 | 90.00 | 98.77 | 90.00 | -1712.398 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.247 | 9.127 | 27.262 | 90.00 | 100.54 | 90.00 | -223320.056 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.021 | 9.617 | 27.520 | 90.00 | 101.75 | 90.00 | -1706.638 eV | 0.87% | 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.