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) | 7.198 | 12.280 | 14.073 | 90.00 | 98.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.109 | 11.929 | 14.187 | 90.00 | 99.20 | 90.00 | -808.848 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 6.846 | 12.216 | 14.123 | 90.00 | 96.23 | 90.00 | -103483.790 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 7.167 | 12.350 | 14.250 | 90.00 | 98.15 | 90.00 | -806.877 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.254 | 11.923 | 13.972 | 90.00 | 96.19 | 90.00 | -808.798 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.978 | 13.112 | 11.717 | 90.00 | 97.37 | 90.00 | -103483.388 kJ/mol | 5.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.231 | 13.333 | 11.896 | 90.00 | 96.83 | 90.00 | -806.356 eV | 6.53% | 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.