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) | 9.866 | 28.305 | 6.909 | 90.00 | 105.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.895 | 27.012 | 6.880 | 90.00 | 107.38 | 90.00 | -1185.755 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 9.783 | 27.298 | 6.782 | 90.00 | 104.03 | 90.00 | -141270.644 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 9.901 | 28.181 | 6.910 | 90.00 | 105.13 | 90.00 | -1183.138 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.957 | 27.290 | 6.772 | 90.00 | 107.89 | 90.00 | -1185.688 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.066 | 26.889 | 6.686 | 90.00 | 107.10 | 90.00 | -141270.520 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.807 | 28.342 | 6.891 | 90.00 | 105.88 | 90.00 | -1182.983 eV | 0.21% | 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.