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) | 15.193 | 7.214 | 7.259 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.309 | 7.205 | 7.330 | 90.00 | 90.00 | 90.00 | -530.941 eV | 1.15% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.104 | 7.122 | 7.120 | 90.00 | 90.00 | 90.00 | -72396.091 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pca21 (29) | 15.188 | 7.215 | 7.261 | 90.00 | 90.00 | 90.00 | -528.300 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.211 | 7.212 | 7.374 | 90.00 | 90.00 | 90.00 | -530.943 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.718 | 7.251 | 7.108 | 90.00 | 90.00 | 90.00 | -72395.984 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.897 | 7.452 | 7.505 | 90.00 | 90.00 | 90.00 | -528.100 eV | 1.44% | 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.