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) | 8.274 | 9.125 | 10.623 | 76.31 | 81.34 | 66.51 | - | - | Download CIF |
| MACE | P-1 (2) | 8.079 | 8.850 | 10.234 | 75.62 | 81.17 | 66.74 | -459.374 eV | 1.61% | Download CIF |
| MACE-OFF | P-1 (2) | 7.798 | 9.024 | 10.576 | 75.61 | 81.24 | 66.92 | -62069.354 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 8.198 | 9.081 | 10.604 | 76.36 | 81.49 | 66.63 | -456.970 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.998 | 8.650 | 10.338 | 76.50 | 82.34 | 67.55 | -459.355 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.798 | 8.971 | 10.617 | 75.68 | 80.98 | 67.32 | -62069.346 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.101 | 8.986 | 10.727 | 76.57 | 81.94 | 67.36 | -456.950 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.