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) | 7.442 | 13.232 | 7.920 | 90.00 | 95.41 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 7.442 | 13.232 | 7.920 | 90.00 | 95.41 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 7.261 | 13.057 | 7.780 | 90.00 | 95.64 | 90.00 | -60153.395 kJ/mol | 0.94% | Download CIF |
| UMA | P21 (4) | 7.434 | 13.220 | 7.912 | 90.00 | 95.42 | 90.00 | -561.069 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.442 | 13.232 | 7.920 | 90.00 | 95.41 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.245 | 13.083 | 7.777 | 90.00 | 96.04 | 90.00 | -60153.382 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21 (4) | 7.416 | 13.209 | 7.870 | 90.00 | 95.27 | 90.00 | -560.999 eV | 0.20% | 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.