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 | P212121 (19) | 6.935 | 16.243 | 18.532 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.057 | 15.824 | 18.151 | 90.00 | 90.00 | 90.00 | -1419.564 eV | 1.07% | Download CIF |
| MACE-OFF | P212121 (19) | 6.789 | 16.033 | 18.422 | 90.00 | 90.00 | 90.00 | -181864.245 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 6.936 | 16.252 | 18.539 | 90.00 | 90.00 | 90.00 | -1412.630 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.128 | 15.897 | 18.011 | 90.00 | 90.00 | 90.00 | -1419.596 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.868 | 16.230 | 18.194 | 90.00 | 90.00 | 90.00 | -181864.167 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.008 | 16.270 | 18.285 | 90.00 | 90.00 | 90.00 | -1412.540 eV | 0.42% | 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.