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 | Pc (7) | 3.753 | 9.584 | 15.508 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 3.686 | 9.328 | 15.622 | 90.00 | 91.68 | 90.00 | -356.398 eV | 1.02% | Download CIF |
| MACE-OFF | Pc (7) | 3.741 | 9.556 | 15.489 | 90.00 | 90.02 | 90.00 | -47508.514 kJ/mol | 0.12% | Download CIF |
| UMA Best | Pc (7) | 3.766 | 9.604 | 15.510 | 90.00 | 90.06 | 90.00 | -354.882 eV | 0.10% | Download CIF |
| GAFF+MACE | Pc (7) | 3.653 | 9.204 | 15.835 | 90.00 | 93.81 | 90.00 | -356.398 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 3.732 | 8.936 | 15.970 | 90.00 | 90.17 | 90.00 | -47508.564 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | Pc (7) | 3.822 | 9.386 | 15.703 | 90.00 | 90.68 | 90.00 | -354.874 eV | 0.92% | 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.