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) | 12.509 | 18.743 | 14.370 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.417 | 18.556 | 14.167 | 90.00 | 90.00 | 90.00 | -2372.739 eV | 0.52% | Download CIF |
| MACE-OFF | Pbca (61) | 12.290 | 18.551 | 13.978 | 90.00 | 90.00 | 90.00 | -266131.893 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pbca (61) | 12.550 | 18.809 | 14.412 | 90.00 | 90.00 | 90.00 | -2358.235 eV | 0.16% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.486 | 18.619 | 14.225 | 90.00 | 90.00 | 90.00 | -2372.885 eV | 0.31% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.489 | 18.463 | 14.008 | 90.00 | 90.00 | 90.00 | -266131.700 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.663 | 18.789 | 14.366 | 90.00 | 90.00 | 90.00 | -2358.158 eV | 0.25% | 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.