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) | 20.950 | 4.712 | 6.715 | 90.00 | 104.96 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.241 | 4.658 | 6.526 | 90.00 | 104.56 | 90.00 | -439.150 eV | 0.93% | Download CIF |
| MACE-OFF | C2 (5) | 20.310 | 4.687 | 6.710 | 90.00 | 107.95 | 90.00 | -59712.208 kJ/mol | 0.89% | Download CIF |
| UMA Best | C2 (5) | 21.001 | 4.716 | 6.736 | 90.00 | 105.13 | 90.00 | -436.663 eV | 0.12% | Download CIF |
| GAFF+MACE | C2 (5) | 21.378 | 4.665 | 6.482 | 90.00 | 104.11 | 90.00 | -439.156 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.402 | 4.674 | 6.721 | 90.00 | 107.77 | 90.00 | -59712.205 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | C2 (5) | 20.938 | 4.667 | 6.846 | 90.00 | 105.35 | 90.00 | -436.659 eV | 0.53% | 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.