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) | 7.472 | 10.182 | 21.217 | 89.65 | 89.21 | 69.06 | - | - | Download CIF |
| MACE | P-1 (2) | 7.342 | 10.604 | 20.354 | 89.98 | 87.94 | 70.07 | -951.397 eV | 1.90% | Download CIF |
| MACE-OFF | P-1 (2) | 7.389 | 10.138 | 21.081 | 89.92 | 89.96 | 69.21 | -135508.436 kJ/mol | 0.47% | Download CIF |
| UMA Best | P-1 (2) | 7.551 | 10.278 | 21.258 | 89.52 | 88.95 | 69.08 | -947.710 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.345 | 10.586 | 20.311 | 90.50 | 91.10 | 109.35 | -951.380 eV | 5.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.335 | 9.909 | 21.129 | 89.50 | 87.68 | 70.00 | -135508.177 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.490 | 10.065 | 21.671 | 89.87 | 88.13 | 69.93 | -947.366 eV | 0.79% | 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.