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) | 9.564 | 11.075 | 25.590 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.326 | 10.890 | 25.337 | 90.00 | 90.00 | 90.00 | -1737.864 eV | 0.86% | Download CIF |
| MACE-OFF | Pbca (61) | 9.199 | 10.485 | 25.455 | 90.00 | 90.00 | 90.00 | -170302.834 kJ/mol | 1.61% | Download CIF |
| UMA Best | Pbca (61) | 9.409 | 10.937 | 25.730 | 90.00 | 90.00 | 90.00 | -1728.901 eV | 0.57% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.641 | 10.553 | 25.608 | 90.00 | 90.00 | 90.00 | -1737.474 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.745 | 10.100 | 25.327 | 90.00 | 90.00 | 90.00 | -170302.673 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.974 | 25.651 | 10.387 | 90.00 | 90.00 | 90.00 | -1728.436 eV | 32.55% | 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.