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) | 11.316 | 6.229 | 17.994 | 90.00 | 121.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.049 | 6.265 | 17.891 | 90.00 | 120.38 | 90.00 | -797.929 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 11.182 | 5.968 | 17.835 | 90.00 | 122.43 | 90.00 | -75122.801 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 11.319 | 6.231 | 17.998 | 90.00 | 121.20 | 90.00 | -793.072 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.010 | 6.249 | 17.995 | 90.00 | 119.57 | 90.00 | -797.769 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.043 | 5.958 | 17.845 | 90.00 | 121.39 | 90.00 | -75122.731 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.318 | 6.193 | 17.960 | 90.00 | 120.79 | 90.00 | -793.006 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.