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) | 7.705 | 10.203 | 19.960 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.256 | 9.403 | 19.164 | 90.00 | 90.00 | 90.00 | -1008.051 eV | 3.16% | Download CIF |
| MACE-OFF | Pbca (61) | 7.822 | 10.107 | 19.753 | 90.00 | 90.00 | 90.00 | -161882.662 kJ/mol | 0.58% | Download CIF |
| UMA Best | Pbca (61) | 7.735 | 10.442 | 20.058 | 90.00 | 90.00 | 90.00 | -1004.381 eV | 0.54% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.287 | 11.628 | 20.035 | 90.00 | 90.00 | 90.00 | -1007.578 eV | 5.46% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.196 | 20.435 | 9.758 | 90.00 | 90.00 | 90.00 | -161883.311 kJ/mol | 26.29% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.731 | 10.825 | 19.679 | 90.00 | 90.00 | 90.00 | -1004.446 eV | 1.31% | 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.