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) | 15.833 | 27.188 | 17.998 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 15.455 | 26.647 | 17.463 | 90.00 | 90.00 | 90.00 | -4732.751 eV | 1.22% | Download CIF |
| MACE-OFF | Pbca (61) | 14.953 | 26.895 | 18.010 | 90.00 | 90.00 | 90.00 | -593288.252 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 15.833 | 27.190 | 18.000 | 90.00 | 90.00 | 90.00 | -4704.419 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 15.496 | 26.520 | 17.530 | 90.00 | 90.00 | 90.00 | -4732.890 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 14.980 | 26.405 | 18.006 | 90.00 | 90.00 | 90.00 | -593288.220 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | Pbca (61) | 15.651 | 26.980 | 18.003 | 90.00 | 90.00 | 90.00 | -4703.699 eV | 0.32% | 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.