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 | Cc (9) | 10.389 | 16.790 | 8.906 | 90.00 | 97.70 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.386 | 17.094 | 8.745 | 90.00 | 98.28 | 90.00 | -1060.540 eV | 0.66% | Download CIF |
| MACE-OFF | Cc (9) | 10.203 | 16.230 | 8.806 | 90.00 | 97.38 | 90.00 | -114119.082 kJ/mol | 1.07% | Download CIF |
| UMA Best | Cc (9) | 10.393 | 16.796 | 8.913 | 90.00 | 97.68 | 90.00 | -1055.471 eV | 0.03% | Download CIF |
| GAFF+MACE | Cc (9) | 10.565 | 16.947 | 8.640 | 90.00 | 97.37 | 90.00 | -1060.484 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.369 | 16.121 | 8.665 | 90.00 | 96.42 | 90.00 | -114119.084 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Cc (9) | 10.531 | 16.716 | 8.832 | 90.00 | 97.08 | 90.00 | -1055.468 eV | 0.50% | 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.