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) | 8.607 | 8.616 | 10.540 | 69.07 | 72.28 | 78.51 | - | - | Download CIF |
| MACE | P-1 (2) | 8.239 | 8.887 | 10.378 | 95.00 | 112.64 | 110.50 | -442.971 eV | 10.59% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.249 | 8.546 | 10.312 | 70.28 | 73.60 | 79.91 | -48692.425 kJ/mol | 1.55% | Download CIF |
| UMA | P-1 (2) | 8.238 | 8.796 | 10.317 | 69.42 | 72.35 | 76.27 | -440.672 eV | 1.66% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.333 | 8.548 | 9.456 | 76.23 | 86.85 | 78.01 | -442.958 eV | 4.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.900 | 8.517 | 9.918 | 72.79 | 79.15 | 81.30 | -48692.496 kJ/mol | 3.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.111 | 8.793 | 10.102 | 70.56 | 77.30 | 76.83 | -440.684 eV | 2.75% | 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.