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 | C2 (5) | 20.803 | 4.716 | 6.710 | 90.00 | 105.89 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.258 | 4.676 | 6.500 | 90.00 | 104.83 | 90.00 | -439.151 eV | 1.13% | Download CIF |
| MACE-OFF | C2 (5) | 20.303 | 4.688 | 6.708 | 90.00 | 107.97 | 90.00 | -59712.208 kJ/mol | 0.70% | Download CIF |
| UMA Best | C2 (5) | 20.894 | 4.733 | 6.742 | 90.00 | 105.93 | 90.00 | -436.665 eV | 0.22% | Download CIF |
| GAFF+MACE | C2 (5) | 21.373 | 4.664 | 6.485 | 90.00 | 104.12 | 90.00 | -439.156 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.410 | 4.672 | 6.722 | 90.00 | 107.73 | 90.00 | -59712.204 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | C2 (5) | 20.934 | 4.667 | 6.850 | 90.00 | 105.37 | 90.00 | -436.658 eV | 0.68% | 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.