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) | 3.936 | 7.200 | 25.410 | 90.00 | 90.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.883 | 7.159 | 24.538 | 90.00 | 93.34 | 90.00 | -463.329 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 3.932 | 7.214 | 25.500 | 90.00 | 91.02 | 90.00 | -68113.874 kJ/mol | 0.15% | Download CIF |
| UMA Best | P21/c (14) | 3.936 | 7.207 | 25.440 | 90.00 | 90.60 | 90.00 | -461.866 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.947 | 7.055 | 24.279 | 90.00 | 96.38 | 90.00 | -463.343 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.009 | 7.057 | 25.715 | 90.00 | 94.50 | 90.00 | -68113.874 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.894 | 6.989 | 25.476 | 90.00 | 95.02 | 90.00 | -461.853 eV | 1.12% | 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.