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 | P21/c (14) | 9.595 | 12.075 | 10.526 | 90.00 | 99.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.750 | 11.494 | 10.264 | 90.00 | 99.68 | 90.00 | -804.093 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 9.416 | 12.017 | 10.289 | 90.00 | 98.58 | 90.00 | -93126.559 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 9.600 | 12.079 | 10.528 | 90.00 | 99.52 | 90.00 | -801.492 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.808 | 11.284 | 10.379 | 90.00 | 100.30 | 90.00 | -804.091 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.344 | 11.926 | 10.435 | 90.00 | 99.29 | 90.00 | -93126.549 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.652 | 11.944 | 10.578 | 90.00 | 99.94 | 90.00 | -801.495 eV | 0.40% | 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.