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) | 12.517 | 11.125 | 20.250 | 90.00 | 105.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.099 | 10.441 | 20.538 | 90.00 | 105.02 | 90.00 | -1846.073 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 12.398 | 10.709 | 19.688 | 90.00 | 106.48 | 90.00 | -199618.792 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 12.472 | 11.031 | 19.969 | 90.00 | 105.72 | 90.00 | -1837.742 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.062 | 10.445 | 20.597 | 90.00 | 105.16 | 90.00 | -1846.076 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.371 | 10.689 | 19.765 | 90.00 | 106.66 | 90.00 | -199618.790 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.279 | 10.984 | 20.322 | 90.00 | 106.74 | 90.00 | -1837.534 eV | 0.68% | 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.