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 | C2221 (20) | 7.700 | 14.398 | 12.760 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | C2221 (20) | 7.562 | 14.445 | 13.328 | 90.00 | 90.00 | 90.00 | -934.515 eV | 1.09% | Download CIF |
| MACE-OFF | Cmce (64) | 7.412 | 13.427 | 11.772 | 90.00 | 90.00 | 90.00 | -158263.313 kJ/mol | 3.04% | Download CIF |
| UMA Best | C2221 (20) | 7.811 | 14.610 | 12.995 | 90.00 | 90.00 | 90.00 | -934.176 eV | 0.79% | Download CIF |
| GAFF+MACE | Cmce (64) | 7.553 | 14.555 | 13.345 | 90.00 | 90.00 | 90.00 | -934.162 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | Cmce (64) | 7.364 | 14.186 | 13.011 | 90.00 | 90.00 | 90.00 | -158986.703 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Cmce (64) | 7.823 | 14.662 | 12.962 | 90.00 | 90.00 | 90.00 | -934.051 eV | 0.83% | 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.