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 | P-1 (2) | 7.175 | 7.411 | 11.340 | 89.10 | 72.42 | 71.37 | - | - | Download CIF |
| MACE | P-1 (2) | 7.190 | 7.542 | 11.302 | 70.73 | 79.19 | 69.86 | -368.185 eV | 2.85% | Download CIF |
| MACE-OFF | P-1 (2) | 7.151 | 7.307 | 11.201 | 88.13 | 72.63 | 70.99 | -46638.483 kJ/mol | 0.64% | Download CIF |
| UMA Best | P-1 (2) | 7.200 | 7.413 | 11.366 | 88.88 | 72.45 | 71.42 | -367.019 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.114 | 8.297 | 10.720 | 101.29 | 101.35 | 110.36 | -368.219 eV | 10.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.253 | 7.634 | 10.938 | 98.09 | 101.36 | 114.61 | -46638.410 kJ/mol | 8.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.359 | 7.718 | 11.256 | 99.65 | 103.15 | 112.08 | -366.953 eV | 8.83% | 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.