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) | 11.818 | 9.080 | 10.721 | 90.00 | 92.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.426 | 8.543 | 9.868 | 90.00 | 97.40 | 90.00 | -750.131 eV | 5.06% | Download CIF |
| MACE-OFF | P21/c (14) | 11.796 | 8.959 | 10.261 | 90.00 | 91.33 | 90.00 | -88820.427 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 11.826 | 9.086 | 10.727 | 90.00 | 92.11 | 90.00 | -748.417 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.429 | 8.565 | 9.849 | 90.00 | 97.33 | 90.00 | -750.131 eV | 5.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.957 | 8.930 | 10.112 | 90.00 | 91.69 | 90.00 | -88820.415 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.896 | 9.016 | 10.527 | 90.00 | 92.23 | 90.00 | -748.419 eV | 0.54% | 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.