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) | 7.052 | 8.666 | 12.620 | 90.00 | 108.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.391 | 8.265 | 12.173 | 90.00 | 106.49 | 90.00 | -545.666 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 7.038 | 8.630 | 12.576 | 90.00 | 108.63 | 90.00 | -68361.662 kJ/mol | 0.16% | Download CIF |
| UMA Best | P21/c (14) | 7.059 | 8.663 | 12.623 | 90.00 | 108.62 | 90.00 | -543.534 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.532 | 8.279 | 12.445 | 90.00 | 110.58 | 90.00 | -545.608 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.080 | 8.563 | 12.742 | 90.00 | 112.51 | 90.00 | -68361.628 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.147 | 8.600 | 12.686 | 90.00 | 110.61 | 90.00 | -543.515 eV | 0.62% | 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.