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) | 11.845 | 8.041 | 17.781 | 90.00 | 119.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.442 | 7.873 | 17.898 | 90.00 | 122.84 | 90.00 | -941.766 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 11.428 | 7.923 | 17.567 | 90.00 | 118.99 | 90.00 | -124130.027 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 11.832 | 8.036 | 17.775 | 90.00 | 119.26 | 90.00 | -940.602 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.313 | 7.887 | 18.097 | 90.00 | 123.67 | 90.00 | -941.778 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.248 | 7.891 | 17.963 | 90.00 | 121.93 | 90.00 | -124130.028 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.580 | 7.972 | 18.152 | 90.00 | 121.67 | 90.00 | -940.535 eV | 1.08% | 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.