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 | C2 (5) | 24.805 | 5.526 | 11.668 | 90.00 | 101.29 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 24.675 | 5.450 | 11.677 | 90.00 | 100.09 | 90.00 | -1036.562 eV | 0.44% | Download CIF |
| MACE-OFF | C2 (5) | 24.445 | 5.423 | 11.534 | 90.00 | 101.13 | 90.00 | -132549.422 kJ/mol | 0.76% | Download CIF |
| UMA Best | C2 (5) | 24.814 | 5.528 | 11.676 | 90.00 | 101.27 | 90.00 | -1030.860 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 25.611 | 5.232 | 11.551 | 90.00 | 98.99 | 90.00 | -1036.554 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 25.470 | 5.099 | 11.909 | 90.00 | 105.12 | 90.00 | -132549.415 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | C2 (5) | 25.693 | 5.390 | 11.651 | 90.00 | 101.53 | 90.00 | -1030.853 eV | 1.05% | 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.