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) | 10.134 | 20.275 | 11.336 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.802 | 20.212 | 10.983 | 90.00 | 90.00 | 90.00 | -1501.507 eV | 1.12% | Download CIF |
| MACE-OFF | Pbca (61) | 10.008 | 20.123 | 11.098 | 90.00 | 90.00 | 90.00 | -234337.856 kJ/mol | 0.68% | Download CIF |
| UMA Best | Pbca (61) | 10.206 | 20.150 | 11.315 | 90.00 | 90.00 | 90.00 | -1495.619 eV | 0.25% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.765 | 20.363 | 10.887 | 90.00 | 90.00 | 90.00 | -1501.524 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.060 | 20.101 | 10.972 | 90.00 | 90.00 | 90.00 | -234337.861 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.329 | 20.473 | 11.054 | 90.00 | 90.00 | 90.00 | -1495.456 eV | 0.90% | 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.