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) | 10.045 | 25.564 | 8.500 | 90.00 | 99.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.423 | 24.956 | 8.382 | 90.00 | 99.27 | 90.00 | -1446.515 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 9.848 | 25.156 | 8.298 | 90.00 | 98.89 | 90.00 | -187953.836 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 10.068 | 25.461 | 8.447 | 90.00 | 99.37 | 90.00 | -1441.836 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.469 | 25.053 | 8.280 | 90.00 | 99.62 | 90.00 | -1446.513 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.975 | 25.308 | 8.134 | 90.00 | 99.19 | 90.00 | -187953.821 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.173 | 25.459 | 8.232 | 90.00 | 99.73 | 90.00 | -1441.818 eV | 0.83% | 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.