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) | 10.183 | 9.473 | 11.256 | 90.00 | 114.51 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.804 | 9.237 | 11.200 | 90.00 | 115.13 | 90.00 | -643.327 eV | 1.18% | Download CIF |
| MACE-OFF | P21 (4) | 9.947 | 9.316 | 11.107 | 90.00 | 115.67 | 90.00 | -74781.396 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 10.165 | 9.451 | 11.257 | 90.00 | 114.63 | 90.00 | -640.314 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 9.704 | 9.257 | 11.224 | 90.00 | 114.75 | 90.00 | -643.317 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.839 | 9.314 | 11.121 | 90.00 | 114.54 | 90.00 | -74781.380 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 10.000 | 9.423 | 11.205 | 90.00 | 114.09 | 90.00 | -640.275 eV | 0.50% | 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.