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) | 6.118 | 20.531 | 13.447 | 90.00 | 93.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.143 | 20.348 | 13.052 | 90.00 | 93.41 | 90.00 | -1174.038 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 5.975 | 20.478 | 13.127 | 90.00 | 94.42 | 90.00 | -124849.066 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 6.108 | 20.519 | 13.437 | 90.00 | 93.02 | 90.00 | -1167.572 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.151 | 20.307 | 13.084 | 90.00 | 93.30 | 90.00 | -1174.073 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.001 | 20.462 | 12.945 | 90.00 | 94.30 | 90.00 | -124849.102 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.048 | 20.823 | 13.347 | 90.00 | 92.52 | 90.00 | -1167.524 eV | 0.59% | 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.