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) | 7.075 | 14.782 | 11.831 | 90.00 | 99.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.175 | 14.145 | 11.677 | 90.00 | 100.26 | 90.00 | -837.718 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 7.239 | 12.926 | 11.146 | 90.00 | 101.41 | 90.00 | -96757.405 kJ/mol | 3.58% | Download CIF |
| UMA | P21/c (14) | 7.037 | 14.654 | 11.781 | 90.00 | 99.86 | 90.00 | -832.778 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.175 | 14.143 | 11.685 | 90.00 | 100.27 | 90.00 | -837.720 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.881 | 14.554 | 11.382 | 90.00 | 100.59 | 90.00 | -97693.830 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.046 | 14.685 | 11.801 | 90.00 | 99.94 | 90.00 | -832.776 eV | 0.22% | 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.