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 | Pbca (61) | 7.321 | 42.552 | 22.924 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.284 | 42.808 | 22.188 | 90.00 | 90.00 | 90.00 | -5032.520 eV | 0.72% | Download CIF |
| MACE-OFF | Pbca (61) | 7.185 | 42.453 | 22.923 | 90.00 | 90.00 | 90.00 | -511165.307 kJ/mol | 0.35% | Download CIF |
| UMA Best | Pbca (61) | 7.321 | 42.561 | 22.927 | 90.00 | 90.00 | 90.00 | -5015.950 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.216 | 21.983 | 43.759 | 90.00 | 90.00 | 90.00 | -5032.689 eV | 23.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.100 | 22.661 | 43.584 | 90.00 | 90.00 | 90.00 | -511165.280 kJ/mol | 23.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.285 | 22.656 | 43.968 | 90.00 | 90.00 | 90.00 | -5015.210 eV | 23.17% | 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.