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 | P1 (1) | 8.615 | 9.511 | 11.402 | 113.59 | 94.69 | 105.03 | - | - | Download CIF |
| MACE | P1 (1) | 8.694 | 9.125 | 10.972 | 112.35 | 94.23 | 105.00 | -523.440 eV | 1.62% | Download CIF |
| MACE-OFF | P1 (1) | 8.601 | 9.256 | 11.112 | 113.80 | 97.26 | 104.03 | -64043.980 kJ/mol | 1.25% | Download CIF |
| UMA Best | P1 (1) | 8.624 | 9.517 | 11.411 | 113.57 | 94.73 | 105.03 | -521.269 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 8.168 | 8.880 | 11.397 | 110.59 | 95.62 | 98.04 | -523.358 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.148 | 9.142 | 11.463 | 112.59 | 98.29 | 98.44 | -64043.942 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | P1 (1) | 8.221 | 9.236 | 11.728 | 111.81 | 97.51 | 98.91 | -521.226 eV | 2.71% | 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.