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 | R3 (146) | 19.502 | 19.502 | 13.648 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R3 (146) | 19.034 | 19.034 | 13.084 | 90.00 | 90.00 | 120.00 | -2908.226 eV | 1.49% | Download CIF |
| MACE-OFF | R3 (146) | 19.031 | 19.031 | 13.380 | 90.00 | 90.00 | 120.00 | -300235.483 kJ/mol | 1.13% | Download CIF |
| UMA Best | R3 (146) | 19.430 | 19.430 | 13.581 | 90.00 | 90.00 | 120.00 | -2897.993 eV | 0.21% | Download CIF |
| GAFF+MACE | R3 (146) | 18.989 | 18.989 | 13.106 | 90.00 | 90.00 | 120.00 | -2908.226 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | R3 (146) | 18.920 | 18.920 | 13.568 | 90.00 | 90.00 | 120.00 | -300235.327 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | R3 (146) | 19.179 | 19.179 | 13.598 | 90.00 | 90.00 | 120.00 | -2897.945 eV | 0.61% | 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.