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) | 7.875 | 20.193 | 15.466 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.866 | 20.069 | 15.102 | 90.00 | 90.00 | 90.00 | -1711.646 eV | 0.51% | Download CIF |
| MACE-OFF | Pbca (61) | 7.900 | 20.050 | 15.401 | 90.00 | 90.00 | 90.00 | -194508.818 kJ/mol | 0.24% | Download CIF |
| UMA Best | Pbca (61) | 7.877 | 20.199 | 15.471 | 90.00 | 90.00 | 90.00 | -1704.598 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.358 | 21.136 | 15.246 | 90.00 | 90.00 | 90.00 | -1710.966 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.246 | 21.500 | 15.750 | 90.00 | 90.00 | 90.00 | -194508.432 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.317 | 21.513 | 15.857 | 90.00 | 90.00 | 90.00 | -1703.950 eV | 2.69% | 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.