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) | 7.486 | 10.889 | 15.456 | 90.00 | 94.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.517 | 10.800 | 15.137 | 90.00 | 94.05 | 90.00 | -821.257 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.242 | 10.813 | 15.369 | 90.00 | 93.64 | 90.00 | -103040.464 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 7.420 | 10.904 | 15.355 | 90.00 | 94.91 | 90.00 | -820.804 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.506 | 10.863 | 15.090 | 90.00 | 92.23 | 90.00 | -821.247 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.559 | 10.793 | 15.128 | 90.00 | 93.73 | 90.00 | -103040.215 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.662 | 10.801 | 15.096 | 90.00 | 93.36 | 90.00 | -820.702 eV | 1.06% | 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.