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/c (14) | 18.621 | 13.302 | 8.051 | 90.00 | 91.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.452 | 13.232 | 8.084 | 90.00 | 91.80 | 90.00 | -1343.426 eV | 0.35% | Download CIF |
| MACE-OFF | P21/c (14) | 18.476 | 13.128 | 7.987 | 90.00 | 91.86 | 90.00 | -161902.790 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 18.643 | 13.319 | 8.063 | 90.00 | 91.33 | 90.00 | -1339.570 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.299 | 13.929 | 7.785 | 90.00 | 96.39 | 90.00 | -1343.375 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.462 | 13.296 | 7.875 | 90.00 | 93.84 | 90.00 | -161902.782 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.637 | 13.814 | 7.911 | 90.00 | 95.31 | 90.00 | -1339.382 eV | 1.32% | 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.