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) | 12.645 | 11.503 | 13.969 | 90.00 | 109.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.384 | 11.162 | 13.545 | 90.00 | 111.49 | 90.00 | -1248.558 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 12.609 | 11.245 | 13.563 | 90.00 | 111.95 | 90.00 | -131424.909 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 12.644 | 11.500 | 13.958 | 90.00 | 109.32 | 90.00 | -1242.726 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.506 | 11.161 | 13.453 | 90.00 | 111.67 | 90.00 | -1248.545 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.647 | 11.254 | 13.507 | 90.00 | 112.48 | 90.00 | -131424.891 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.752 | 11.461 | 13.699 | 90.00 | 111.25 | 90.00 | -1242.622 eV | 0.70% | 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.