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) | 7.922 | 18.592 | 7.561 | 90.00 | 98.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.442 | 19.349 | 7.592 | 90.00 | 97.53 | 90.00 | -705.104 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 7.879 | 18.199 | 7.482 | 90.00 | 98.78 | 90.00 | -126150.052 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 7.953 | 18.751 | 7.617 | 90.00 | 98.98 | 90.00 | -701.069 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.434 | 19.541 | 7.539 | 90.00 | 97.23 | 90.00 | -705.096 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.894 | 18.203 | 7.495 | 90.00 | 98.96 | 90.00 | -126150.042 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.969 | 18.847 | 7.602 | 90.00 | 99.13 | 90.00 | -701.038 eV | 0.45% | 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.