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 | P31 (144) | 8.435 | 8.435 | 17.758 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE Best | P31 (144) | 8.359 | 8.359 | 17.662 | 90.00 | 90.00 | 120.00 | -724.628 eV | 0.39% | Download CIF |
| MACE-OFF | P31 (144) | 8.169 | 8.169 | 16.834 | 90.00 | 90.00 | 120.00 | -71924.258 kJ/mol | 1.92% | Download CIF |
| UMA | P31 (144) | 8.367 | 8.367 | 17.584 | 90.00 | 90.00 | 120.00 | -720.158 eV | 0.43% | Download CIF |
| GAFF+MACE | P31 (144) | 8.330 | 8.330 | 17.323 | 90.00 | 90.00 | 120.00 | -724.621 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P31 (144) | 8.253 | 8.253 | 16.519 | 90.00 | 90.00 | 120.00 | -71924.285 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P31 (144) | 8.480 | 8.480 | 16.699 | 90.00 | 90.00 | 120.00 | -720.064 eV | 1.17% | 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.