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) | 9.481 | 10.597 | 14.602 | 90.00 | 104.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.493 | 10.217 | 14.034 | 90.00 | 105.49 | 90.00 | -940.313 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 9.566 | 10.157 | 14.468 | 90.00 | 105.62 | 90.00 | -115640.633 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 9.474 | 10.582 | 14.590 | 90.00 | 104.10 | 90.00 | -937.694 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.478 | 10.170 | 14.068 | 90.00 | 105.48 | 90.00 | -940.336 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.499 | 10.162 | 14.513 | 90.00 | 104.83 | 90.00 | -115640.587 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.418 | 10.509 | 14.704 | 90.00 | 103.19 | 90.00 | -937.572 eV | 0.45% | 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.