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 | Pbca (61) | 9.534 | 23.825 | 11.855 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.614 | 23.435 | 12.166 | 90.00 | 90.00 | 90.00 | -1824.372 eV | 2.32% | Download CIF |
| MACE-OFF | Pbca (61) | 9.064 | 23.897 | 11.924 | 90.00 | 90.00 | 90.00 | -226730.490 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pbca (61) | 9.535 | 23.831 | 11.857 | 90.00 | 90.00 | 90.00 | -1825.421 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.048 | 24.610 | 12.196 | 90.00 | 90.00 | 90.00 | -1825.279 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.335 | 24.757 | 11.305 | 90.00 | 90.00 | 90.00 | -226729.642 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.453 | 23.861 | 11.913 | 90.00 | 90.00 | 90.00 | -1823.483 eV | 0.25% | 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.