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) | 12.174 | 13.952 | 22.830 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.504 | 14.169 | 22.646 | 90.00 | 90.00 | 90.00 | -2457.790 eV | 1.31% | Download CIF |
| MACE-OFF | Pbca (61) | 12.285 | 13.855 | 22.385 | 90.00 | 90.00 | 90.00 | -487518.619 kJ/mol | 0.59% | Download CIF |
| UMA Best | Pbca (61) | 12.285 | 14.126 | 23.112 | 90.00 | 90.00 | 90.00 | -2441.575 eV | 0.57% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.570 | 14.057 | 22.443 | 90.00 | 90.00 | 90.00 | -2457.699 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.450 | 13.790 | 22.013 | 90.00 | 90.00 | 90.00 | -487518.510 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.387 | 14.117 | 22.961 | 90.00 | 90.00 | 90.00 | -2441.492 eV | 0.58% | 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.