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) | 7.210 | 13.645 | 29.631 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.134 | 12.822 | 29.840 | 90.00 | 90.00 | 90.00 | -1933.111 eV | 1.30% | Download CIF |
| MACE-OFF | Pbca (61) | 6.897 | 13.177 | 29.159 | 90.00 | 90.00 | 90.00 | -207937.115 kJ/mol | 1.56% | Download CIF |
| UMA Best | Pbca (61) | 7.210 | 13.649 | 29.646 | 90.00 | 90.00 | 90.00 | -1925.973 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.215 | 13.015 | 29.602 | 90.00 | 90.00 | 90.00 | -1931.979 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.145 | 13.203 | 29.123 | 90.00 | 90.00 | 90.00 | -207936.364 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.366 | 13.377 | 29.278 | 90.00 | 90.00 | 90.00 | -1925.423 eV | 0.89% | 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.