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) | 10.890 | 9.740 | 14.050 | 90.00 | 114.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.709 | 9.624 | 13.794 | 90.00 | 115.11 | 90.00 | -852.587 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 10.673 | 9.594 | 13.851 | 90.00 | 115.18 | 90.00 | -93659.164 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 10.862 | 9.686 | 14.018 | 90.00 | 114.98 | 90.00 | -849.547 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.809 | 9.584 | 13.795 | 90.00 | 115.30 | 90.00 | -852.240 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.762 | 9.535 | 13.825 | 90.00 | 115.67 | 90.00 | -93659.125 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.905 | 9.539 | 13.861 | 90.00 | 114.74 | 90.00 | -849.499 eV | 0.60% | 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.