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) | 14.179 | 5.385 | 19.302 | 90.00 | 119.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.115 | 5.247 | 18.706 | 90.00 | 118.80 | 90.00 | -872.805 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 14.330 | 5.290 | 18.623 | 90.00 | 120.50 | 90.00 | -113924.701 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 14.186 | 5.415 | 19.328 | 90.00 | 119.67 | 90.00 | -869.185 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.139 | 5.056 | 19.374 | 90.00 | 119.02 | 90.00 | -872.825 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.443 | 5.270 | 18.606 | 90.00 | 120.54 | 90.00 | -113924.711 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.202 | 5.188 | 20.203 | 90.00 | 119.27 | 90.00 | -869.080 eV | 1.48% | 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.