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) | 6.457 | 8.108 | 10.988 | 74.16 | 77.96 | 68.41 | - | - | Download CIF |
| MACE | P-1 (2) | 6.384 | 7.925 | 10.848 | 76.27 | 76.87 | 67.45 | -318.055 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 5.761 | 7.103 | 10.369 | 89.54 | 75.64 | 83.01 | -48232.418 kJ/mol | 7.79% | Download CIF |
| UMA Best | P-1 (2) | 6.453 | 8.102 | 10.992 | 74.15 | 77.91 | 68.43 | -317.245 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.378 | 7.943 | 10.788 | 77.30 | 76.32 | 66.38 | -318.057 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.354 | 7.720 | 10.658 | 76.38 | 78.36 | 68.41 | -48551.990 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.476 | 8.056 | 10.893 | 74.46 | 78.35 | 68.18 | -317.213 eV | 0.38% | 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.