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) | 6.324 | 6.454 | 7.062 | 111.55 | 95.50 | 113.39 | - | - | Download CIF |
| MACE | P1 (1) | 6.119 | 6.304 | 6.820 | 110.88 | 96.75 | 114.43 | -166.842 eV | 1.77% | Download CIF |
| MACE-OFF | P1 (1) | 6.226 | 6.381 | 6.904 | 111.55 | 96.13 | 112.76 | -25786.751 kJ/mol | 0.94% | Download CIF |
| UMA Best | P1 (1) | 6.283 | 6.449 | 7.062 | 111.29 | 95.66 | 113.10 | -164.973 eV | 0.19% | Download CIF |
| GAFF+MACE | P1 (1) | 6.274 | 6.307 | 6.914 | 107.66 | 99.19 | 118.39 | -166.619 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.335 | 6.512 | 6.945 | 98.47 | 111.17 | 115.89 | -25786.489 kJ/mol | 3.35% | Download CIF |
| GAFF+UMA | P1 (1) | 6.546 | 6.608 | 7.128 | 97.23 | 111.65 | 117.47 | -164.653 eV | 4.34% | 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.