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) | 9.280 | 10.995 | 32.125 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 9.269 | 10.973 | 32.155 | 90.00 | 90.00 | 90.00 | -2194.746 eV | 0.07% | Download CIF |
| MACE-OFF | P212121 (19) | 8.994 | 10.670 | 32.813 | 90.00 | 90.00 | 90.00 | -213577.269 kJ/mol | 1.36% | Download CIF |
| UMA | P212121 (19) | 9.253 | 10.916 | 32.452 | 90.00 | 90.00 | 90.00 | -2188.128 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.217 | 10.853 | 31.956 | 90.00 | 90.00 | 90.00 | -2194.561 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.045 | 10.792 | 31.998 | 90.00 | 90.00 | 90.00 | -213577.275 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.269 | 10.946 | 32.026 | 90.00 | 90.00 | 90.00 | -2188.162 eV | 0.14% | 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.