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) | 7.742 | 36.980 | 11.716 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.628 | 37.877 | 10.724 | 90.00 | 90.00 | 90.00 | -2235.517 eV | 2.06% | Download CIF |
| MACE-OFF | Pbca (61) | 7.370 | 36.718 | 11.432 | 90.00 | 90.00 | 90.00 | -269404.081 kJ/mol | 1.32% | Download CIF |
| UMA Best | Pbca (61) | 7.742 | 36.993 | 11.717 | 90.00 | 90.00 | 90.00 | -2229.444 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.841 | 34.550 | 11.950 | 90.00 | 90.00 | 90.00 | -2232.682 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.485 | 34.912 | 12.027 | 90.00 | 90.00 | 90.00 | -269403.200 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.808 | 35.104 | 12.165 | 90.00 | 90.00 | 90.00 | -2228.754 eV | 1.63% | 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.