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 | P-1 (2) | 8.357 | 10.404 | 11.735 | 113.67 | 102.83 | 92.65 | - | - | Download CIF |
| MACE | P-1 (2) | 7.983 | 10.393 | 11.774 | 113.45 | 101.79 | 94.05 | -589.009 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 7.984 | 10.237 | 11.743 | 113.30 | 105.16 | 92.51 | -69399.735 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 8.200 | 10.408 | 11.728 | 113.60 | 102.89 | 92.65 | -587.224 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.988 | 10.469 | 11.794 | 113.90 | 101.12 | 96.76 | -589.021 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.063 | 10.628 | 11.745 | 116.46 | 104.19 | 91.79 | -69399.681 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.279 | 10.696 | 11.645 | 115.82 | 102.88 | 93.06 | -587.126 eV | 0.99% | 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.