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) | 9.609 | 12.143 | 13.821 | 90.00 | 125.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.295 | 12.387 | 12.919 | 90.00 | 126.04 | 90.00 | -856.441 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 9.462 | 12.052 | 13.289 | 90.00 | 127.11 | 90.00 | -111795.786 kJ/mol | 1.15% | Download CIF |
| UMA | P21/c (14) | 9.548 | 12.123 | 13.741 | 90.00 | 125.97 | 90.00 | -852.364 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.303 | 12.396 | 12.922 | 90.00 | 126.40 | 90.00 | -856.466 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.422 | 11.864 | 13.531 | 90.00 | 127.60 | 90.00 | -111795.862 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.581 | 12.070 | 13.851 | 90.00 | 126.09 | 90.00 | -852.180 eV | 0.22% | 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.