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) | 7.290 | 9.389 | 15.905 | 91.01 | 97.18 | 111.93 | - | - | Download CIF |
| MACE | P1 (1) | 7.052 | 9.802 | 14.331 | 93.30 | 98.40 | 110.08 | -667.661 eV | 3.42% | Download CIF |
| MACE-OFF | P1 (1) | 7.137 | 9.215 | 15.446 | 91.15 | 96.99 | 111.87 | -82830.617 kJ/mol | 1.18% | Download CIF |
| UMA Best | P1 (1) | 7.292 | 9.395 | 15.911 | 91.03 | 97.16 | 111.94 | -665.062 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 7.009 | 9.825 | 14.300 | 93.65 | 98.29 | 109.51 | -667.670 eV | 3.67% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.213 | 9.169 | 15.293 | 91.29 | 95.59 | 112.13 | -82830.610 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P1 (1) | 7.334 | 9.413 | 15.635 | 91.32 | 95.62 | 112.14 | -665.057 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.