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) | 13.444 | 17.516 | 17.709 | 90.00 | 103.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.521 | 17.296 | 17.438 | 90.00 | 105.63 | 90.00 | -2697.015 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 13.131 | 17.312 | 17.564 | 90.00 | 102.67 | 90.00 | -255543.046 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 13.445 | 17.519 | 17.711 | 90.00 | 103.23 | 90.00 | -2680.854 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.547 | 17.207 | 17.464 | 90.00 | 105.29 | 90.00 | -2697.064 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.077 | 17.020 | 17.568 | 90.00 | 102.66 | 90.00 | -255543.278 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.363 | 17.519 | 17.933 | 90.00 | 102.71 | 90.00 | -2680.727 eV | 0.36% | 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.