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) | 12.694 | 11.402 | 15.327 | 90.00 | 113.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.460 | 11.330 | 15.212 | 90.00 | 114.04 | 90.00 | -1397.098 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 12.457 | 11.138 | 15.050 | 90.00 | 113.11 | 90.00 | -157719.095 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 12.698 | 11.405 | 15.331 | 90.00 | 113.21 | 90.00 | -1391.221 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.338 | 11.246 | 15.219 | 90.00 | 113.90 | 90.00 | -1397.113 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.530 | 11.067 | 15.067 | 90.00 | 113.49 | 90.00 | -157719.062 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.786 | 11.259 | 15.384 | 90.00 | 113.67 | 90.00 | -1391.189 eV | 0.43% | 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.