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 | Pbca (61) | 7.530 | 12.173 | 40.996 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.458 | 11.979 | 40.518 | 90.00 | 90.00 | 90.00 | -2472.253 eV | 0.62% | Download CIF |
| MACE-OFF | Pbca (61) | 7.154 | 11.966 | 40.858 | 90.00 | 90.00 | 90.00 | -260878.032 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 7.530 | 12.175 | 41.009 | 90.00 | 90.00 | 90.00 | -2463.445 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.267 | 13.172 | 39.337 | 90.00 | 90.00 | 90.00 | -2468.386 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.025 | 12.506 | 39.678 | 90.00 | 90.00 | 90.00 | -260877.174 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.246 | 13.155 | 39.755 | 90.00 | 90.00 | 90.00 | -2461.537 eV | 2.48% | 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.