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) | 8.958 | 19.103 | 11.806 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.143 | 18.082 | 11.434 | 90.00 | 90.00 | 90.00 | -1266.849 eV | 1.76% | Download CIF |
| MACE-OFF | Pbca (61) | 8.718 | 18.628 | 11.624 | 90.00 | 90.00 | 90.00 | -188712.607 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 8.959 | 19.111 | 11.810 | 90.00 | 90.00 | 90.00 | -1264.915 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.279 | 16.826 | 10.885 | 90.00 | 90.00 | 90.00 | -1267.580 eV | 5.74% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.658 | 18.810 | 11.838 | 90.00 | 90.00 | 90.00 | -188712.142 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.232 | 18.537 | 12.224 | 90.00 | 90.00 | 90.00 | -1264.083 eV | 1.59% | 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.