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 | C2/c (15) | 8.306 | 10.391 | 28.424 | 90.00 | 96.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 8.414 | 10.355 | 28.739 | 90.00 | 97.61 | 90.00 | -1719.018 eV | 0.55% | Download CIF |
| MACE-OFF | C2/c (15) | 8.175 | 10.333 | 27.827 | 90.00 | 95.40 | 90.00 | -190220.076 kJ/mol | 0.82% | Download CIF |
| UMA Best | C2/c (15) | 8.308 | 10.392 | 28.423 | 90.00 | 96.66 | 90.00 | -1715.768 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 8.254 | 10.395 | 29.664 | 90.00 | 96.80 | 90.00 | -1718.982 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 7.493 | 10.494 | 30.163 | 90.00 | 94.17 | 90.00 | -190219.698 kJ/mol | 3.05% | Download CIF |
| GAFF+UMA | C2/c (15) | 8.402 | 10.376 | 28.319 | 90.00 | 97.82 | 90.00 | -1715.399 eV | 0.39% | 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.