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 | Pc (7) | 7.300 | 5.200 | 11.630 | 90.00 | 95.90 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.995 | 5.510 | 11.061 | 90.00 | 93.49 | 90.00 | -298.887 eV | 2.73% | Download CIF |
| MACE-OFF | Pc (7) | 7.020 | 5.198 | 10.746 | 90.00 | 93.04 | 90.00 | -51912.212 kJ/mol | 2.18% | Download CIF |
| UMA Best | Pc (7) | 7.331 | 5.228 | 11.692 | 90.00 | 95.88 | 90.00 | -297.667 eV | 0.25% | Download CIF |
| GAFF+MACE | Pc (7) | 6.935 | 5.630 | 10.878 | 90.00 | 92.15 | 90.00 | -298.897 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.230 | 5.091 | 11.281 | 90.00 | 92.73 | 90.00 | -52092.708 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pc (7) | 7.348 | 5.218 | 11.792 | 90.00 | 97.58 | 90.00 | -297.652 eV | 0.56% | 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.