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) | 11.993 | 10.350 | 12.478 | 90.00 | 117.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.075 | 9.530 | 12.470 | 90.00 | 114.94 | 90.00 | -863.995 eV | 2.81% | Download CIF |
| MACE-OFF | P21 (4) | 11.770 | 9.930 | 12.191 | 90.00 | 118.19 | 90.00 | -105043.627 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21 (4) | 12.004 | 10.210 | 12.473 | 90.00 | 117.32 | 90.00 | -860.730 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 11.689 | 9.668 | 12.186 | 90.00 | 117.01 | 90.00 | -863.193 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.625 | 9.889 | 12.323 | 90.00 | 118.05 | 90.00 | -105043.639 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21 (4) | 11.854 | 10.103 | 12.551 | 90.00 | 117.89 | 90.00 | -860.799 eV | 0.76% | 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.