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 | C2/c (15) | 71.027 | 9.027 | 13.812 | 90.00 | 100.14 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 69.309 | 9.141 | 13.769 | 90.00 | 98.79 | 90.00 | -5501.280 eV | 0.79% | Download CIF |
| MACE-OFF | C2/c (15) | 69.123 | 8.847 | 13.689 | 90.00 | 99.54 | 90.00 | -882560.330 kJ/mol | 0.98% | Download CIF |
| UMA | C2/c (15) | 70.790 | 9.279 | 13.913 | 90.00 | 99.76 | 90.00 | -5459.374 eV | 0.68% | Download CIF |
| GAFF+MACE | C2/c (15) | 73.237 | 7.175 | 16.108 | 90.00 | 102.27 | 90.00 | -5501.093 eV | 6.91% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 69.017 | 8.575 | 13.950 | 90.00 | 100.03 | 90.00 | -882558.663 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 70.519 | 9.146 | 13.991 | 90.00 | 99.61 | 90.00 | -5459.060 eV | 0.60% | 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.