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) | 12.733 | 13.908 | 8.284 | 90.00 | 91.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.360 | 13.912 | 8.053 | 90.00 | 92.02 | 90.00 | -983.246 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 12.827 | 13.200 | 8.061 | 90.00 | 90.02 | 90.00 | -109864.571 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 12.734 | 13.728 | 8.175 | 90.00 | 91.31 | 90.00 | -979.054 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.292 | 13.982 | 8.059 | 90.00 | 92.47 | 90.00 | -983.273 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.812 | 12.509 | 8.523 | 90.00 | 90.42 | 90.00 | -109864.607 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.908 | 13.056 | 8.506 | 90.00 | 90.30 | 90.00 | -978.978 eV | 1.78% | 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.