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 | Cc (9) | 25.742 | 7.998 | 14.017 | 90.00 | 110.65 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 25.181 | 7.735 | 13.875 | 90.00 | 110.40 | 90.00 | -1803.869 eV | 1.10% | Download CIF |
| MACE-OFF | Cc (9) | 25.067 | 8.007 | 13.832 | 90.00 | 111.51 | 90.00 | -203944.433 kJ/mol | 0.75% | Download CIF |
| UMA Best | Cc (9) | 25.748 | 8.000 | 14.019 | 90.00 | 110.65 | 90.00 | -1792.446 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 24.919 | 7.709 | 14.130 | 90.00 | 110.90 | 90.00 | -1803.838 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 25.003 | 8.030 | 13.828 | 90.00 | 111.60 | 90.00 | -203944.436 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Cc (9) | 25.610 | 8.017 | 14.051 | 90.00 | 110.62 | 90.00 | -1792.344 eV | 0.17% | 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.