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) | 7.610 | 10.873 | 10.301 | 90.00 | 112.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.550 | 10.282 | 10.372 | 90.00 | 115.97 | 90.00 | -527.749 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 7.450 | 10.575 | 10.048 | 90.00 | 110.71 | 90.00 | -60312.796 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.616 | 10.880 | 10.306 | 90.00 | 112.39 | 90.00 | -524.744 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.648 | 10.213 | 10.444 | 90.00 | 116.85 | 90.00 | -527.757 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.435 | 10.270 | 10.183 | 90.00 | 112.18 | 90.00 | -60312.758 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.527 | 10.583 | 10.352 | 90.00 | 112.90 | 90.00 | -524.709 eV | 0.76% | 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.