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) | 7.537 | 8.019 | 13.285 | 73.99 | 84.48 | 71.36 | - | - | Download CIF |
| MACE | P-1 (2) | 7.670 | 8.190 | 12.531 | 71.13 | 83.21 | 71.61 | -514.751 eV | 2.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.205 | 7.878 | 13.186 | 72.71 | 86.44 | 72.04 | -62931.723 kJ/mol | 1.52% | Download CIF |
| UMA Best | P-1 (2) | 7.496 | 8.006 | 13.293 | 73.96 | 84.24 | 71.65 | -512.568 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.298 | 8.177 | 13.431 | 74.99 | 86.74 | 71.31 | -514.405 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.937 | 7.960 | 13.486 | 74.51 | 85.56 | 71.95 | -62931.686 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.208 | 8.074 | 13.534 | 75.27 | 86.36 | 71.93 | -512.540 eV | 1.50% | 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.