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 | P212121 (19) | 6.545 | 9.271 | 24.384 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.576 | 8.859 | 24.870 | 90.00 | 90.00 | 90.00 | -907.415 eV | 3.54% | Download CIF |
| MACE-OFF | P212121 (19) | 6.281 | 8.851 | 22.319 | 90.00 | 90.00 | 90.00 | -120836.191 kJ/mol | 2.84% | Download CIF |
| UMA | P212121 (19) | 7.080 | 8.966 | 24.272 | 90.00 | 90.00 | 90.00 | -903.283 eV | 1.99% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.030 | 9.116 | 24.314 | 90.00 | 90.00 | 90.00 | -908.009 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF Best | P212121 (19) | 6.402 | 8.953 | 24.450 | 90.00 | 90.00 | 90.00 | -121882.951 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.779 | 9.146 | 24.685 | 90.00 | 90.00 | 90.00 | -903.170 eV | 1.02% | 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.