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) | 8.392 | 10.613 | 19.994 | 90.00 | 91.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.190 | 10.505 | 19.647 | 90.00 | 90.70 | 90.00 | -1201.151 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 8.278 | 10.567 | 19.701 | 90.00 | 91.38 | 90.00 | -132624.612 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 8.393 | 10.616 | 20.001 | 90.00 | 91.42 | 90.00 | -1196.422 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.219 | 10.592 | 19.332 | 90.00 | 90.05 | 90.00 | -1201.177 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.337 | 10.690 | 18.813 | 90.00 | 93.24 | 90.00 | -132624.757 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.464 | 10.962 | 19.114 | 90.00 | 92.39 | 90.00 | -1196.223 eV | 1.52% | 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.