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) | 7.214 | 15.030 | 7.086 | 90.00 | 91.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.185 | 15.054 | 7.151 | 90.00 | 92.66 | 90.00 | -514.700 eV | 0.33% | Download CIF |
| MACE-OFF | P21/c (14) | 7.074 | 15.007 | 6.815 | 90.00 | 90.71 | 90.00 | -66079.036 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 7.219 | 15.036 | 7.087 | 90.00 | 91.74 | 90.00 | -512.691 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.143 | 15.163 | 7.310 | 90.00 | 92.74 | 90.00 | -514.704 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.046 | 15.103 | 6.757 | 90.00 | 90.60 | 90.00 | -66079.035 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.033 | 15.062 | 7.257 | 90.00 | 90.50 | 90.00 | -512.645 eV | 0.97% | 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.