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) | 5.473 | 5.208 | 24.729 | 90.00 | 95.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.450 | 5.190 | 24.420 | 90.00 | 95.36 | 90.00 | -464.698 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 5.328 | 5.178 | 24.841 | 90.00 | 99.14 | 90.00 | -68115.463 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 5.478 | 5.212 | 24.752 | 90.00 | 95.47 | 90.00 | -463.055 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.411 | 5.374 | 23.729 | 90.00 | 95.78 | 90.00 | -464.705 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.341 | 5.191 | 24.647 | 90.00 | 99.72 | 90.00 | -68115.464 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.265 | 5.495 | 23.593 | 90.00 | 99.36 | 90.00 | -463.045 eV | 2.68% | 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.