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 | P-1 (2) | 8.411 | 9.617 | 10.538 | 102.62 | 91.23 | 102.94 | - | - | Download CIF |
| MACE | P-1 (2) | 8.070 | 9.618 | 10.441 | 103.27 | 94.70 | 100.15 | -535.632 eV | 1.47% | Download CIF |
| MACE-OFF | P-1 (2) | 8.395 | 9.402 | 10.319 | 100.92 | 93.55 | 102.38 | -72172.660 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 8.419 | 9.622 | 10.543 | 102.51 | 91.30 | 102.97 | -533.449 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.910 | 9.425 | 10.844 | 103.30 | 97.69 | 96.86 | -535.659 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.109 | 9.767 | 11.627 | 65.42 | 73.46 | 86.98 | -72172.577 kJ/mol | 9.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.274 | 10.035 | 11.836 | 114.46 | 103.01 | 93.99 | -533.073 eV | 6.06% | 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.