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) | 6.866 | 5.355 | 8.312 | 90.00 | 102.51 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 6.866 | 5.355 | 8.312 | 90.00 | 102.51 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 6.878 | 5.263 | 8.152 | 90.00 | 102.58 | 90.00 | -38483.356 kJ/mol | 0.64% | Download CIF |
| UMA | P21 (4) | 6.938 | 5.443 | 8.394 | 90.00 | 102.97 | 90.00 | -193.276 eV | 0.65% | Download CIF |
| GAFF+MACE | P21 (4) | 7.032 | 5.428 | 8.423 | 90.00 | 102.85 | 90.00 | -193.604 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.042 | 5.171 | 8.148 | 90.00 | 103.16 | 90.00 | -38483.358 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21 (4) | 7.130 | 5.620 | 8.045 | 90.00 | 102.20 | 90.00 | -193.276 eV | 2.03% | 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.