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) | 12.158 | 7.237 | 11.802 | 90.00 | 90.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.981 | 7.116 | 12.130 | 90.00 | 91.63 | 90.00 | -716.666 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 11.324 | 7.374 | 12.375 | 90.00 | 99.02 | 90.00 | -80655.811 kJ/mol | 3.10% | Download CIF |
| UMA Best | P21/c (14) | 12.031 | 7.213 | 12.191 | 90.00 | 93.83 | 90.00 | -711.411 eV | 1.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.012 | 7.089 | 12.134 | 90.00 | 95.24 | 90.00 | -716.648 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.567 | 7.139 | 12.478 | 90.00 | 97.57 | 90.00 | -80655.644 kJ/mol | 2.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.917 | 7.193 | 12.391 | 90.00 | 95.46 | 90.00 | -711.499 eV | 1.76% | 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.