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) | 7.024 | 12.834 | 13.711 | 90.00 | 112.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.119 | 12.480 | 13.348 | 90.00 | 113.45 | 90.00 | -760.675 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 6.848 | 12.336 | 13.532 | 90.00 | 112.89 | 90.00 | -97033.913 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 7.024 | 12.841 | 13.718 | 90.00 | 112.80 | 90.00 | -758.784 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.185 | 12.490 | 13.376 | 90.00 | 114.52 | 90.00 | -760.683 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.810 | 12.430 | 13.511 | 90.00 | 112.72 | 90.00 | -97033.884 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.032 | 12.884 | 13.733 | 90.00 | 114.12 | 90.00 | -758.730 eV | 0.23% | 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.