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) | 6.963 | 10.459 | 19.717 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.910 | 10.297 | 19.263 | 90.00 | 90.00 | 90.00 | -964.770 eV | 0.77% | Download CIF |
| MACE-OFF | Pbca (61) | 6.823 | 10.499 | 17.058 | 90.00 | 90.00 | 90.00 | -106335.352 kJ/mol | 2.65% | Download CIF |
| UMA Best | Pbca (61) | 6.979 | 10.458 | 19.806 | 90.00 | 90.00 | 90.00 | -961.268 eV | 0.11% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.910 | 10.319 | 19.184 | 90.00 | 90.00 | 90.00 | -964.862 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.789 | 9.909 | 19.710 | 90.00 | 90.00 | 90.00 | -107731.900 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.067 | 10.438 | 19.875 | 90.00 | 90.00 | 90.00 | -961.174 eV | 0.42% | 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.