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) | 7.305 | 11.495 | 7.240 | 90.00 | 109.71 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.162 | 11.462 | 7.286 | 90.00 | 110.47 | 90.00 | -400.430 eV | 0.55% | Download CIF |
| MACE-OFF | Pc (7) | 7.295 | 11.365 | 7.169 | 90.00 | 109.41 | 90.00 | -43601.602 kJ/mol | 0.40% | Download CIF |
| UMA Best | Pc (7) | 7.326 | 11.555 | 7.286 | 90.00 | 109.80 | 90.00 | -398.229 eV | 0.25% | Download CIF |
| GAFF+MACE | Pc (7) | 6.995 | 11.319 | 7.555 | 90.00 | 108.33 | 90.00 | -400.417 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.337 | 10.895 | 7.284 | 90.00 | 107.16 | 90.00 | -43601.650 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | Pc (7) | 7.269 | 11.315 | 7.550 | 90.00 | 106.96 | 90.00 | -398.141 eV | 1.31% | 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.