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 | R-3 (148) | 26.315 | 26.315 | 8.120 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 26.270 | 26.270 | 7.597 | 90.00 | 90.00 | 120.00 | -2992.498 eV | 1.13% | Download CIF |
| MACE-OFF | R-3 (148) | 26.272 | 26.272 | 7.762 | 90.00 | 90.00 | 120.00 | -346093.699 kJ/mol | 0.79% | Download CIF |
| UMA Best | R-3 (148) | 26.316 | 26.316 | 8.120 | 90.00 | 90.00 | 120.00 | -2980.123 eV | 0.00% | Download CIF |
| GAFF+MACE | R-3 (148) | 26.385 | 26.385 | 7.526 | 90.00 | 90.00 | 120.00 | -2992.498 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 26.087 | 26.087 | 7.694 | 90.00 | 90.00 | 120.00 | -346093.930 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | R-3 (148) | 26.705 | 26.705 | 7.794 | 90.00 | 90.00 | 120.00 | -2979.834 eV | 1.16% | 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.