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 | C2/c (15) | 39.951 | 6.107 | 26.346 | 90.00 | 113.75 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 40.593 | 5.924 | 26.201 | 90.00 | 113.97 | 90.00 | -3982.855 eV | 0.88% | Download CIF |
| MACE-OFF | C2/c (15) | 39.416 | 5.961 | 26.265 | 90.00 | 113.19 | 90.00 | -467685.074 kJ/mol | 0.73% | Download CIF |
| UMA Best | C2/c (15) | 39.960 | 6.108 | 26.356 | 90.00 | 113.74 | 90.00 | -3969.269 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 41.498 | 5.817 | 26.089 | 90.00 | 113.92 | 90.00 | -3983.182 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 39.513 | 5.974 | 25.862 | 90.00 | 113.16 | 90.00 | -467684.620 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | C2/c (15) | 41.631 | 5.850 | 26.422 | 90.00 | 112.97 | 90.00 | -3968.462 eV | 1.52% | 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.