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) | 13.783 | 6.167 | 14.241 | 90.00 | 115.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.290 | 6.100 | 13.802 | 90.00 | 114.50 | 90.00 | -705.172 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 13.168 | 6.160 | 13.966 | 90.00 | 116.41 | 90.00 | -91000.375 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 13.789 | 6.170 | 14.247 | 90.00 | 115.16 | 90.00 | -706.118 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.524 | 6.833 | 14.187 | 90.00 | 116.12 | 90.00 | -705.504 eV | 4.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.803 | 6.378 | 14.183 | 90.00 | 117.12 | 90.00 | -91000.278 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.254 | 6.800 | 13.927 | 90.00 | 116.53 | 90.00 | -705.692 eV | 2.85% | 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.