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) | 8.262 | 20.989 | 15.714 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.753 | 20.906 | 14.758 | 90.00 | 90.00 | 90.00 | -1818.616 eV | 2.11% | Download CIF |
| MACE-OFF | Pbca (61) | 8.120 | 20.518 | 14.666 | 90.00 | 90.00 | 90.00 | -220370.204 kJ/mol | 1.77% | Download CIF |
| UMA Best | Pbca (61) | 8.259 | 20.988 | 15.710 | 90.00 | 90.00 | 90.00 | -1810.170 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.762 | 21.046 | 14.634 | 90.00 | 90.00 | 90.00 | -1818.568 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.076 | 20.784 | 14.518 | 90.00 | 90.00 | 90.00 | -220370.171 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.182 | 21.161 | 15.217 | 90.00 | 90.00 | 90.00 | -1810.183 eV | 0.82% | 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.