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) | 10.314 | 17.976 | 12.845 | 90.00 | 114.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.308 | 17.581 | 12.390 | 90.00 | 114.48 | 90.00 | -1477.230 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 10.089 | 17.537 | 12.308 | 90.00 | 114.06 | 90.00 | -170465.627 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 10.306 | 17.870 | 12.656 | 90.00 | 114.24 | 90.00 | -1470.999 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.503 | 17.748 | 12.644 | 90.00 | 120.04 | 90.00 | -1477.274 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.099 | 17.204 | 12.642 | 90.00 | 115.13 | 90.00 | -170465.492 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.350 | 17.263 | 13.153 | 90.00 | 115.71 | 90.00 | -1470.752 eV | 1.26% | 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.