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) | 12.381 | 30.584 | 13.186 | 90.00 | 108.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.317 | 30.044 | 13.570 | 90.00 | 110.92 | 90.00 | -3032.244 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 12.310 | 30.306 | 13.056 | 90.00 | 108.73 | 90.00 | -372967.523 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 12.419 | 30.626 | 13.293 | 90.00 | 109.00 | 90.00 | -3022.793 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.277 | 29.925 | 13.583 | 90.00 | 110.10 | 90.00 | -3032.229 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.142 | 30.604 | 13.053 | 90.00 | 108.70 | 90.00 | -372967.430 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.356 | 30.528 | 13.393 | 90.00 | 109.48 | 90.00 | -3022.399 eV | 0.40% | 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.