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) | 8.515 | 21.147 | 12.651 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.257 | 21.123 | 12.341 | 90.00 | 90.00 | 90.00 | -1607.582 eV | 0.93% | Download CIF |
| MACE-OFF | Pbca (61) | 8.258 | 21.304 | 12.436 | 90.00 | 90.00 | 90.00 | -198925.701 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pbca (61) | 8.515 | 21.150 | 12.652 | 90.00 | 90.00 | 90.00 | -1598.546 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.011 | 20.887 | 12.697 | 90.00 | 90.00 | 90.00 | -1607.658 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.249 | 21.303 | 12.453 | 90.00 | 90.00 | 90.00 | -198925.701 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.511 | 21.097 | 12.566 | 90.00 | 90.00 | 90.00 | -1598.576 eV | 0.16% | 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.