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) | 9.196 | 10.223 | 17.478 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.550 | 9.859 | 18.101 | 90.00 | 90.00 | 90.00 | -1179.195 eV | 2.36% | Download CIF |
| MACE-OFF | P212121 (19) | 9.075 | 9.980 | 17.277 | 90.00 | 90.00 | 90.00 | -128629.983 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 9.143 | 10.113 | 17.434 | 90.00 | 90.00 | 90.00 | -1176.467 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.668 | 9.963 | 17.233 | 90.00 | 90.00 | 90.00 | -1179.046 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.037 | 10.052 | 17.200 | 90.00 | 90.00 | 90.00 | -128629.902 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.097 | 10.187 | 17.336 | 90.00 | 90.00 | 90.00 | -1176.342 eV | 0.37% | 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.