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 | P21 (4) | 5.940 | 31.689 | 10.021 | 90.00 | 91.72 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.860 | 31.412 | 9.974 | 90.00 | 91.76 | 90.00 | -1236.714 eV | 0.45% | Download CIF |
| MACE-OFF | P21 (4) | 5.801 | 30.977 | 9.898 | 90.00 | 91.63 | 90.00 | -139060.297 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 5.937 | 31.683 | 10.020 | 90.00 | 91.73 | 90.00 | -1232.463 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.637 | 31.442 | 10.178 | 90.00 | 92.38 | 90.00 | -1236.658 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.695 | 31.095 | 9.969 | 90.00 | 91.90 | 90.00 | -139060.311 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 5.810 | 31.671 | 10.133 | 90.00 | 92.02 | 90.00 | -1232.415 eV | 0.59% | 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.