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 | Pca21 (29) | 28.310 | 6.612 | 7.474 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 28.080 | 6.594 | 7.573 | 90.00 | 90.00 | 90.00 | -981.198 eV | 0.40% | Download CIF |
| MACE-OFF | Pca21 (29) | 28.547 | 6.421 | 6.956 | 90.00 | 90.00 | 90.00 | -97781.505 kJ/mol | 1.77% | Download CIF |
| UMA Best | Pca21 (29) | 28.312 | 6.612 | 7.475 | 90.00 | 90.00 | 90.00 | -976.264 eV | 0.00% | Download CIF |
| GAFF+MACE | Pca21 (29) | 28.256 | 6.534 | 7.575 | 90.00 | 90.00 | 90.00 | -981.216 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 28.513 | 6.432 | 6.960 | 90.00 | 90.00 | 90.00 | -97781.490 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | Pca21 (29) | 28.505 | 6.525 | 7.237 | 90.00 | 90.00 | 90.00 | -976.247 eV | 0.86% | 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.