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) | 10.893 | 20.356 | 12.182 | 90.00 | 118.92 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.885 | 20.321 | 12.181 | 90.00 | 118.97 | 90.00 | -1551.771 eV | 0.05% | Download CIF |
| MACE-OFF | P21/c (14) | 10.752 | 19.517 | 12.034 | 90.00 | 118.46 | 90.00 | -188844.646 kJ/mol | 1.15% | Download CIF |
| UMA | P21/c (14) | 10.854 | 20.020 | 12.154 | 90.00 | 118.88 | 90.00 | -1550.660 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.440 | 20.710 | 11.786 | 90.00 | 120.15 | 90.00 | -1552.826 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.692 | 19.363 | 11.946 | 90.00 | 117.92 | 90.00 | -188844.880 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.095 | 20.095 | 12.429 | 90.00 | 122.87 | 90.00 | -1550.481 eV | 1.23% | 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.