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) | 13.797 | 24.251 | 14.837 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.583 | 23.779 | 14.286 | 90.00 | 90.00 | 90.00 | -3172.993 eV | 1.20% | Download CIF |
| MACE-OFF | Pbca (61) | 13.518 | 24.092 | 14.606 | 90.00 | 90.00 | 90.00 | -358084.676 kJ/mol | 0.71% | Download CIF |
| UMA Best | Pbca (61) | 13.663 | 24.082 | 14.836 | 90.00 | 90.00 | 90.00 | -3161.673 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.654 | 23.651 | 14.300 | 90.00 | 90.00 | 90.00 | -3172.846 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.027 | 23.917 | 14.684 | 90.00 | 90.00 | 90.00 | -358082.107 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.460 | 24.157 | 14.813 | 90.00 | 90.00 | 90.00 | -3157.688 eV | 0.50% | 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.