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 | P212121 (19) | 5.697 | 8.396 | 18.884 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.247 | 7.383 | 20.804 | 90.00 | 90.00 | 90.00 | -522.035 eV | 5.32% | Download CIF |
| MACE-OFF | P212121 (19) | 6.002 | 8.111 | 18.682 | 90.00 | 90.00 | 90.00 | -113419.372 kJ/mol | 1.64% | Download CIF |
| UMA | P212121 (19) | 5.928 | 8.591 | 19.151 | 90.00 | 90.00 | 90.00 | -521.107 eV | 1.30% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.240 | 7.342 | 20.919 | 90.00 | 90.00 | 90.00 | -522.032 eV | 5.48% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.336 | 9.286 | 17.317 | 90.00 | 90.00 | 90.00 | -113418.100 kJ/mol | 5.02% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 5.991 | 8.523 | 19.028 | 90.00 | 90.00 | 90.00 | -520.989 eV | 1.24% | 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.