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) | 16.537 | 17.314 | 23.074 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 16.528 | 17.301 | 23.098 | 90.00 | 90.00 | 90.00 | -4492.004 eV | 0.04% | Download CIF |
| MACE-OFF Best | Pbca (61) | 16.537 | 17.306 | 23.087 | 90.00 | 90.00 | 90.00 | -330305.125 kJ/mol | 0.02% | Download CIF |
| UMA | Pbca (61) | 16.713 | 17.220 | 23.475 | 90.00 | 90.00 | 90.00 | -4468.484 eV | 0.56% | Download CIF |
| GAFF+MACE | Pbca (61) | 16.496 | 17.221 | 22.944 | 90.00 | 90.00 | 90.00 | -4491.843 eV | 0.22% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 16.390 | 17.115 | 22.827 | 90.00 | 90.00 | 90.00 | -330307.066 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | Pbca (61) | 16.579 | 17.192 | 23.001 | 90.00 | 90.00 | 90.00 | -4470.750 eV | 0.21% | 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.