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) | 13.347 | 15.571 | 7.222 | 90.00 | 104.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.203 | 15.456 | 7.294 | 90.00 | 104.55 | 90.00 | -1026.254 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 13.135 | 15.545 | 7.012 | 90.00 | 103.73 | 90.00 | -109970.378 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 13.354 | 15.575 | 7.223 | 90.00 | 104.42 | 90.00 | -1022.397 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.700 | 15.414 | 7.747 | 90.00 | 100.55 | 90.00 | -1026.232 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.782 | 15.530 | 7.230 | 90.00 | 102.85 | 90.00 | -109970.090 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.196 | 15.400 | 7.514 | 90.00 | 103.22 | 90.00 | -1022.270 eV | 1.16% | 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.