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 | Pc (7) | 8.926 | 9.581 | 7.153 | 90.00 | 112.50 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 8.416 | 9.451 | 6.485 | 90.00 | 110.83 | 90.00 | -337.192 eV | 2.89% | Download CIF |
| MACE-OFF | Pc (7) | 8.536 | 9.510 | 6.884 | 90.00 | 108.46 | 90.00 | -50628.049 kJ/mol | 1.85% | Download CIF |
| UMA | Pc (7) | 8.856 | 9.796 | 7.245 | 90.00 | 110.75 | 90.00 | -335.320 eV | 0.88% | Download CIF |
| GAFF+MACE | Pc (7) | 8.334 | 9.534 | 6.449 | 90.00 | 110.31 | 90.00 | -337.195 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.411 | 9.288 | 7.392 | 90.00 | 114.47 | 90.00 | -50627.913 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA Best | Pc (7) | 8.832 | 9.669 | 7.261 | 90.00 | 112.11 | 90.00 | -335.267 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.