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 | Pbcn (60) | 8.055 | 8.681 | 28.576 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 8.427 | 8.086 | 28.540 | 90.00 | 90.00 | 90.00 | -1191.199 eV | 1.93% | Download CIF |
| MACE-OFF Best | Pbcn (60) | 8.054 | 8.677 | 28.574 | 90.00 | 90.00 | 90.00 | -212941.143 kJ/mol | 0.01% | Download CIF |
| UMA | Pbcn (60) | 8.241 | 8.811 | 28.764 | 90.00 | 90.00 | 90.00 | -1187.259 eV | 0.75% | Download CIF |
| GAFF+MACE | Pbcn (60) | 8.364 | 8.192 | 29.005 | 90.00 | 90.00 | 90.00 | -1191.409 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 8.762 | 8.066 | 28.762 | 90.00 | 90.00 | 90.00 | -212941.040 kJ/mol | 2.75% | Download CIF |
| GAFF+UMA | Pbcn (60) | 8.556 | 8.640 | 28.781 | 90.00 | 90.00 | 90.00 | -1186.592 eV | 1.23% | 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.