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) | 4.001 | 14.339 | 21.991 | 90.00 | 93.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.964 | 14.423 | 21.524 | 90.00 | 93.79 | 90.00 | -867.379 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 3.863 | 14.315 | 21.827 | 90.00 | 94.42 | 90.00 | -95121.065 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 4.075 | 14.324 | 21.860 | 90.00 | 94.34 | 90.00 | -865.472 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.868 | 14.204 | 22.289 | 90.00 | 93.23 | 90.00 | -866.396 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.762 | 13.456 | 23.323 | 90.00 | 91.89 | 90.00 | -95120.773 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.862 | 13.619 | 23.611 | 90.00 | 93.76 | 90.00 | -865.035 eV | 2.65% | 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.