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) | 8.162 | 12.424 | 10.618 | 90.00 | 123.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.829 | 12.239 | 10.048 | 90.00 | 120.11 | 90.00 | -602.880 eV | 2.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.717 | 12.377 | 10.514 | 90.00 | 123.06 | 90.00 | -79857.628 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 8.135 | 12.398 | 10.560 | 90.00 | 122.96 | 90.00 | -598.974 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.807 | 12.298 | 9.954 | 90.00 | 119.75 | 90.00 | -602.882 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.679 | 12.401 | 10.660 | 90.00 | 123.63 | 90.00 | -79857.628 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.991 | 12.464 | 10.699 | 90.00 | 123.44 | 90.00 | -598.903 eV | 0.56% | 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.