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) | 7.386 | 12.266 | 14.141 | 90.00 | 97.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.979 | 12.152 | 14.309 | 90.00 | 102.32 | 90.00 | -847.700 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 7.109 | 11.913 | 14.167 | 90.00 | 97.73 | 90.00 | -101299.221 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 7.350 | 12.279 | 14.163 | 90.00 | 97.03 | 90.00 | -844.445 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.993 | 12.029 | 14.798 | 90.00 | 107.35 | 90.00 | -847.694 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.156 | 11.798 | 14.329 | 90.00 | 99.62 | 90.00 | -101299.239 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.223 | 12.244 | 14.556 | 90.00 | 101.99 | 90.00 | -844.389 eV | 1.33% | 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.