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 | Cc (9) | 6.074 | 23.338 | 8.527 | 90.00 | 96.84 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 5.975 | 23.122 | 8.512 | 90.00 | 95.00 | 90.00 | -779.331 eV | 0.63% | Download CIF |
| MACE-OFF | Cc (9) | 6.064 | 23.399 | 7.945 | 90.00 | 97.14 | 90.00 | -88947.975 kJ/mol | 1.24% | Download CIF |
| UMA Best | Cc (9) | 6.066 | 23.343 | 8.520 | 90.00 | 96.73 | 90.00 | -777.169 eV | 0.05% | Download CIF |
| GAFF+MACE | Cc (9) | 5.845 | 23.100 | 8.861 | 90.00 | 94.99 | 90.00 | -779.358 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.029 | 23.459 | 7.937 | 90.00 | 97.06 | 90.00 | -88947.983 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Cc (9) | 5.946 | 23.610 | 8.536 | 90.00 | 97.76 | 90.00 | -777.140 eV | 0.65% | 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.