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 | P21/c (14) | 16.701 | 9.469 | 18.184 | 90.00 | 98.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.249 | 8.951 | 18.087 | 90.00 | 98.55 | 90.00 | -2023.380 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 16.325 | 9.306 | 17.911 | 90.00 | 99.02 | 90.00 | -232664.830 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 16.829 | 9.476 | 18.227 | 90.00 | 98.79 | 90.00 | -2011.899 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.374 | 8.958 | 18.289 | 90.00 | 98.46 | 90.00 | -2023.139 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.374 | 9.237 | 18.129 | 90.00 | 98.03 | 90.00 | -232664.630 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.849 | 9.358 | 18.456 | 90.00 | 98.40 | 90.00 | -2011.668 eV | 0.62% | 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.