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) | 5.600 | 6.782 | 10.733 | 72.40 | 82.70 | 71.01 | - | - | Download CIF |
| MACE | P-1 (2) | 5.501 | 6.702 | 11.379 | 72.94 | 81.56 | 67.82 | -240.619 eV | 1.94% | Download CIF |
| MACE-OFF | P-1 (2) | 5.480 | 6.672 | 10.496 | 79.17 | 84.03 | 75.56 | -31830.017 kJ/mol | 2.17% | Download CIF |
| UMA Best | P-1 (2) | 5.608 | 6.816 | 10.750 | 72.50 | 82.85 | 71.09 | -239.183 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.190 | 6.288 | 11.994 | 76.84 | 84.70 | 73.14 | -240.636 eV | 5.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.149 | 6.425 | 11.270 | 78.45 | 87.79 | 77.04 | -31829.946 kJ/mol | 4.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.391 | 6.579 | 11.244 | 75.62 | 85.02 | 73.80 | -239.167 eV | 2.68% | 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.