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) | 8.234 | 32.843 | 12.246 | 90.00 | 110.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.194 | 32.451 | 12.138 | 90.00 | 110.00 | 90.00 | -2108.179 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 8.121 | 32.537 | 12.046 | 90.00 | 110.82 | 90.00 | -230551.443 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 8.236 | 32.850 | 12.249 | 90.00 | 110.25 | 90.00 | -2099.314 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.498 | 31.365 | 12.136 | 90.00 | 112.03 | 90.00 | -2108.809 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.153 | 32.323 | 12.094 | 90.00 | 112.11 | 90.00 | -230551.338 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.344 | 32.554 | 12.358 | 90.00 | 111.93 | 90.00 | -2098.971 eV | 0.68% | 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.