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) | 7.907 | 12.479 | 11.805 | 90.00 | 118.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.636 | 12.725 | 11.298 | 90.00 | 115.89 | 90.00 | -689.489 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 7.878 | 12.611 | 11.098 | 90.00 | 118.34 | 90.00 | -80998.169 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 7.903 | 12.480 | 11.803 | 90.00 | 118.42 | 90.00 | -686.658 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.377 | 13.604 | 10.550 | 90.00 | 112.88 | 90.00 | -689.589 eV | 4.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.783 | 12.903 | 10.990 | 90.00 | 116.81 | 90.00 | -80998.149 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.747 | 13.089 | 11.186 | 90.00 | 116.27 | 90.00 | -686.624 eV | 2.23% | 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.