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) | 16.321 | 9.583 | 14.482 | 90.00 | 103.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.099 | 9.352 | 14.368 | 90.00 | 100.07 | 90.00 | -1510.936 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 16.052 | 9.569 | 14.211 | 90.00 | 103.94 | 90.00 | -189486.729 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 16.329 | 9.584 | 14.489 | 90.00 | 103.58 | 90.00 | -1505.523 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.081 | 9.236 | 14.102 | 90.00 | 95.61 | 90.00 | -1509.953 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.944 | 9.492 | 13.995 | 90.00 | 106.11 | 90.00 | -189486.370 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.411 | 9.485 | 14.108 | 90.00 | 103.89 | 90.00 | -1505.034 eV | 1.74% | 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.