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) | 15.931 | 10.142 | 12.357 | 90.00 | 93.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.806 | 10.102 | 12.331 | 90.00 | 93.56 | 90.00 | -1389.864 eV | 0.26% | Download CIF |
| MACE-OFF | P21/c (14) | 15.577 | 9.610 | 12.169 | 90.00 | 93.93 | 90.00 | -147613.601 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 15.906 | 10.120 | 12.329 | 90.00 | 93.83 | 90.00 | -1388.158 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.045 | 9.810 | 12.208 | 90.00 | 93.53 | 90.00 | -1389.647 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.906 | 9.466 | 12.284 | 90.00 | 95.01 | 90.00 | -147613.534 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.267 | 9.903 | 12.322 | 90.00 | 94.78 | 90.00 | -1388.073 eV | 0.88% | 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.