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 | I41/a (88) | 13.918 | 13.918 | 21.090 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 13.560 | 13.560 | 20.535 | 90.00 | 90.00 | 90.00 | -2847.084 eV | 1.30% | Download CIF |
| MACE-OFF | I41/a (88) | 13.579 | 13.579 | 20.699 | 90.00 | 90.00 | 90.00 | -320934.447 kJ/mol | 1.12% | Download CIF |
| UMA | I41/a (88) | 13.847 | 13.847 | 21.133 | 90.00 | 90.00 | 90.00 | -2837.931 eV | 0.21% | Download CIF |
| GAFF+MACE | I41/a (88) | 13.646 | 13.646 | 20.711 | 90.00 | 90.00 | 90.00 | -2846.295 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 13.702 | 13.702 | 20.497 | 90.00 | 90.00 | 90.00 | -320934.115 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA Best | I41/a (88) | 13.885 | 13.885 | 21.000 | 90.00 | 90.00 | 90.00 | -2837.328 eV | 0.15% | 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.