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 (4) | 6.930 | 10.437 | 16.701 | 90.00 | 96.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.012 | 10.144 | 16.182 | 90.00 | 96.33 | 90.00 | -858.633 eV | 1.20% | Download CIF |
| MACE-OFF | P21 (4) | 6.852 | 10.225 | 16.383 | 90.00 | 96.03 | 90.00 | -89698.068 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 6.938 | 10.445 | 16.714 | 90.00 | 96.13 | 90.00 | -852.913 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.151 | 10.088 | 16.153 | 90.00 | 97.31 | 90.00 | -858.646 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.915 | 10.114 | 16.530 | 90.00 | 96.43 | 90.00 | -89698.031 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21 (4) | 7.037 | 10.295 | 16.906 | 90.00 | 96.90 | 90.00 | -852.847 eV | 0.76% | 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.