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 | Fdd2 (43) | 36.437 | 40.212 | 6.832 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 36.497 | 38.415 | 6.788 | 90.00 | 90.00 | 90.00 | -6403.194 eV | 0.88% | Download CIF |
| MACE-OFF | Fdd2 (43) | 35.936 | 40.096 | 6.821 | 90.00 | 90.00 | 90.00 | -707916.362 kJ/mol | 0.30% | Download CIF |
| UMA Best | Fdd2 (43) | 36.439 | 40.215 | 6.832 | 90.00 | 90.00 | 90.00 | -6382.308 eV | 0.00% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 36.183 | 38.015 | 6.914 | 90.00 | 90.00 | 90.00 | -6400.157 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 35.961 | 39.565 | 6.764 | 90.00 | 90.00 | 90.00 | -707914.982 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 36.649 | 39.742 | 6.784 | 90.00 | 90.00 | 90.00 | -6381.292 eV | 0.41% | 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.