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) | 6.948 | 6.694 | 13.248 | 90.00 | 121.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.058 | 6.663 | 13.226 | 90.00 | 120.87 | 90.00 | -357.802 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 6.680 | 6.165 | 13.590 | 90.00 | 117.63 | 90.00 | -65176.666 kJ/mol | 2.70% | Download CIF |
| UMA Best | P21/c (14) | 6.941 | 6.678 | 13.228 | 90.00 | 120.99 | 90.00 | -357.536 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.959 | 6.579 | 13.239 | 90.00 | 121.61 | 90.00 | -357.882 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.967 | 6.130 | 13.196 | 90.00 | 119.74 | 90.00 | -65176.095 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.984 | 6.736 | 13.423 | 90.00 | 121.22 | 90.00 | -357.122 eV | 0.43% | 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.