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) | 17.214 | 18.322 | 12.612 | 90.00 | 99.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.001 | 17.919 | 12.536 | 90.00 | 100.12 | 90.00 | -2642.097 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 17.229 | 17.649 | 12.492 | 90.00 | 99.53 | 90.00 | -311659.762 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 17.217 | 18.323 | 12.615 | 90.00 | 99.43 | 90.00 | -2637.044 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.096 | 17.828 | 12.536 | 90.00 | 100.30 | 90.00 | -2642.131 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.113 | 17.574 | 12.415 | 90.00 | 99.37 | 90.00 | -311659.938 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.210 | 18.198 | 12.736 | 90.00 | 98.49 | 90.00 | -2636.742 eV | 0.37% | 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.