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 (4) | 5.151 | 10.095 | 14.906 | 90.00 | 93.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.023 | 10.079 | 14.709 | 90.00 | 93.42 | 90.00 | -505.445 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 5.061 | 10.024 | 14.810 | 90.00 | 94.03 | 90.00 | -55948.938 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21 (4) | 5.153 | 10.099 | 14.929 | 90.00 | 93.86 | 90.00 | -503.288 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 4.994 | 9.910 | 14.935 | 90.00 | 93.12 | 90.00 | -505.124 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.028 | 9.875 | 14.967 | 90.00 | 94.40 | 90.00 | -55948.907 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21 (4) | 5.109 | 9.990 | 15.087 | 90.00 | 94.07 | 90.00 | -503.246 eV | 0.53% | 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.