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) | 9.040 | 7.275 | 17.045 | 90.00 | 98.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.803 | 7.262 | 16.936 | 90.00 | 100.53 | 90.00 | -779.100 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 8.929 | 7.086 | 16.852 | 90.00 | 98.69 | 90.00 | -87220.038 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 9.044 | 7.279 | 17.056 | 90.00 | 98.64 | 90.00 | -775.411 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.751 | 7.304 | 16.944 | 90.00 | 100.22 | 90.00 | -779.067 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.880 | 7.151 | 16.874 | 90.00 | 98.13 | 90.00 | -87220.025 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.038 | 7.393 | 16.970 | 90.00 | 97.89 | 90.00 | -775.371 eV | 0.42% | 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.