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) | 13.623 | 6.440 | 21.146 | 90.00 | 124.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.297 | 6.265 | 21.646 | 90.00 | 127.87 | 90.00 | -1014.547 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 13.562 | 6.369 | 20.881 | 90.00 | 124.47 | 90.00 | -114568.886 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 13.591 | 6.435 | 21.204 | 90.00 | 124.36 | 90.00 | -1010.385 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.428 | 6.204 | 21.738 | 90.00 | 128.10 | 90.00 | -1014.562 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.546 | 6.227 | 21.266 | 90.00 | 126.65 | 90.00 | -114568.867 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.646 | 6.326 | 21.641 | 90.00 | 125.96 | 90.00 | -1010.149 eV | 0.84% | 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.