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/c (14) | 9.802 | 7.244 | 14.498 | 90.00 | 125.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.490 | 7.324 | 14.188 | 90.00 | 126.51 | 90.00 | -530.900 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 10.746 | 7.759 | 15.385 | 90.00 | 132.50 | 90.00 | -71890.724 kJ/mol | 4.46% | Download CIF |
| UMA Best | P21/c (14) | 9.803 | 7.239 | 14.501 | 90.00 | 125.52 | 90.00 | -529.132 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.661 | 7.430 | 13.786 | 90.00 | 126.38 | 90.00 | -531.160 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.052 | 7.136 | 14.325 | 90.00 | 126.12 | 90.00 | -72397.290 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.790 | 7.437 | 14.463 | 90.00 | 125.81 | 90.00 | -529.025 eV | 0.53% | 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.